From 44a916c4d4ba0345534411b8d671f0de9879ef91 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 4 Sep 2024 12:52:38 +0200 Subject: [PATCH 001/112] adapt_supercell_algo --- autoplex/auto/phonons/jobs.py | 39 ++++---- autoplex/data/phonons/flows.py | 4 +- autoplex/data/phonons/jobs.py | 115 ++++-------------------- autoplex/data/phonons/utils.py | 158 ++++++++++++++++++++++++++------- docs/user/flows/flows.md | 4 +- 5 files changed, 166 insertions(+), 154 deletions(-) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 30979d91..b5a3a622 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -222,31 +222,30 @@ def dft_phonopy_gen_data( dft_phonons_dir_output = [] supercell_matrix = None + #TODO: fix this logic here if phonon_displacement_maker is None: phonon_displacement_maker = TightDFTStaticMaker(name="dft phonon static") - if min_length >= 15: - phonon_displacement_maker = TightDFTStaticMakerBigSupercells() + #if min_length >= 15: + # phonon_displacement_maker = TightDFTStaticMakerBigSupercells() if adaptive_phonopy_supercell_settings: - lattice_avg = sum(structure.lattice.abc) / 3 - if lattice_avg > 10.5: - supercell_matrix_job = reduce_supercell_size( - structure=structure, - min_length=min_length, - max_length=25, - fallback_min_length=15, - max_atoms=500, - min_atoms=300, - step_size=1.0, - ) - jobs.append(supercell_matrix_job) - supercell_matrix = supercell_matrix_job.output + supercell_matrix_job = reduce_supercell_size( + structure=structure, + min_length=min_length, + max_length=25, + fallback_min_length=15, + max_atoms=500, + min_atoms=300, + step_size=1.0, + ) + jobs.append(supercell_matrix_job) + supercell_matrix = supercell_matrix_job.output # in case everything fails, and a fitting supercell matrix cannot be found, reduce the # reciprocal k-point density and search for a supercell within the atomate2 phonon wf: - if supercell_matrix == [[1, 0, 0], [0, 1, 0], [0, 0, 1]]: - supercell_matrix = None - phonon_displacement_maker = update_phonon_displacement_maker( - lattice_avg, TightDFTStaticMakerBigSupercells() - ) + #if supercell_matrix == [[1, 0, 0], [0, 1, 0], [0, 0, 1]]: + # supercell_matrix = None + # phonon_displacement_maker = update_phonon_displacement_maker( + # lattice_avg, TightDFTStaticMakerBigSupercells() + # ) for displacement in displacements: dft_phonons = DFTPhononMaker( diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index dc98e0c1..ccc3f510 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -33,7 +33,7 @@ from pymatgen.core import Molecule, Site from autoplex.data.common.jobs import generate_randomized_structures -from autoplex.data.phonons.jobs import reduce_supercell_size +from autoplex.data.phonons.jobs import reduce_supercell_size_job from autoplex.data.phonons.utils import ml_phonon_maker_preparation __all__ = [ @@ -689,7 +689,7 @@ def make( structure = relaxed.output.structure if self.adaptive_rattled_supercell_settings: - supercell_matrix_job = reduce_supercell_size( + supercell_matrix_job = reduce_supercell_size_job( structure=structure, min_length=12, max_length=25, diff --git a/autoplex/data/phonons/jobs.py b/autoplex/data/phonons/jobs.py index fd000440..57d5d846 100644 --- a/autoplex/data/phonons/jobs.py +++ b/autoplex/data/phonons/jobs.py @@ -1,105 +1,26 @@ -"""Jobs to create training data for ML potentials.""" -from __future__ import annotations - +from autoplex.data.phonons.utils import reduce_supercell_size +from jobflow import job from typing import TYPE_CHECKING - -import numpy as np -from jobflow import Response, job from pymatgen.transformations.advanced_transformations import ( CubicSupercellTransformation, ) - +from pymatgen.core.structure import Structure if TYPE_CHECKING: - from pymatgen.core.structure import Structure - + from atomate2.forcefields.jobs import ( + ForceFieldRelaxMaker, + ForceFieldStaticMaker, + ) + from atomate2.vasp.jobs.phonons import PhononDisplacementMaker -@job -def reduce_supercell_size( - structure: Structure, - min_length: float = 18, - max_length: float = 22, - fallback_min_length: float = 12, - min_atoms: int = 100, - max_atoms: int = 500, - step_size: float = 1, -): - """ - Reduce phonopy supercell size. - - Parameters - ---------- - structure: Structure - pymatgen Structure object. - min_length: float - min length of the supercell that will be built. - max_length: float - max length of the supercell that will be built. - max_atoms: int - maximally allowed number of atoms in the supercell. - min_atoms: int - minimum number of atoms in the supercell that shall be reached. - fallback_min_length: float - fallback option for minimum length for exceptional cases. - step_size: float - step_size which is used to increase the supercell. - If allow_orthorhombic and force_90_degrees are both set to True, - the chosen step_size will be automatically multiplied by 5 to - prevent a too long search for the possible supercell. - Returns - ------- - list - supercell matrix. - """ - for minimum in range(int(min_length), int(fallback_min_length), -1): - try: - transformation = CubicSupercellTransformation( - min_length=minimum, - max_length=max_length, - min_atoms=min_atoms, - max_atoms=max_atoms, - step_size=step_size, - allow_orthorhombic=True, - force_90_degrees=True, - ) - new_structure = transformation.apply_transformation(structure=structure) - if min_atoms <= new_structure.num_sites <= max_atoms: - return transformation.transformation_matrix.transpose().tolist() - except AttributeError: - try: - transformation = CubicSupercellTransformation( - min_length=minimum, - max_length=max_length, - min_atoms=min_atoms, - max_atoms=max_atoms, - step_size=step_size, - allow_orthorhombic=True, - force_90_degrees=False, - ) - new_structure = transformation.apply_transformation(structure=structure) - if min_atoms <= new_structure.num_sites <= max_atoms: - return transformation.transformation_matrix.transpose().tolist() - except AttributeError: - try: - transformation = CubicSupercellTransformation( - min_length=minimum, - max_length=max_length, - min_atoms=min_atoms, - max_atoms=max_atoms, - step_size=step_size, - ) - new_structure = transformation.apply_transformation( - structure=structure - ) - if min_atoms <= new_structure.num_sites <= max_atoms: - return transformation.transformation_matrix.transpose().tolist() - except AttributeError: - pass - a, b, c = structure.lattice.abc - a_factor = np.max((np.floor(max_length / a), 1)) - b_factor = np.max((np.floor(max_length / b), 1)) - c_factor = np.max((np.floor(max_length / c), 1)) - - matrix = np.array([[a_factor, 0, 0], [0, b_factor, 0], [0, 0, c_factor]]) - return Response(output=matrix.transpose().tolist()) +@job +def reduce_supercell_size_job(structure: Structure, + min_length: float = 18, + max_length: float = 22, + fallback_min_length: float = 12, + min_atoms: int = 100, + max_atoms: int = 500, + step_size: float = 1,): + return reduce_supercell_size(structure=structure, min_length=min_length,max_length=max_length, fallback_min_length=fallback_min_length, min_atoms=min_atoms, + max_atoms=max_atoms,step_size=step_size) diff --git a/autoplex/data/phonons/utils.py b/autoplex/data/phonons/utils.py index f31eb465..5c25631f 100644 --- a/autoplex/data/phonons/utils.py +++ b/autoplex/data/phonons/utils.py @@ -2,7 +2,12 @@ from __future__ import annotations +import numpy as np + from typing import TYPE_CHECKING +from pymatgen.transformations.advanced_transformations import ( + CubicSupercellTransformation, +) if TYPE_CHECKING: from atomate2.forcefields.jobs import ( @@ -13,22 +18,18 @@ from pymatgen.core import Structure import logging -import numpy as np - -from autoplex.data.phonons.jobs import reduce_supercell_size - # Configure the logger logging.basicConfig(level=logging.INFO) logger = logging.getLogger(__name__) def ml_phonon_maker_preparation( - calculator_kwargs: dict, - relax_maker_kwargs: dict | None, - static_maker_kwargs: dict | None, - bulk_relax_maker: ForceFieldRelaxMaker, - phonon_displacement_maker: ForceFieldStaticMaker, - static_energy_maker: ForceFieldStaticMaker, + calculator_kwargs: dict, + relax_maker_kwargs: dict | None, + static_maker_kwargs: dict | None, + bulk_relax_maker: ForceFieldRelaxMaker, + phonon_displacement_maker: ForceFieldStaticMaker, + static_energy_maker: ForceFieldStaticMaker, ) -> tuple[ ForceFieldRelaxMaker | None, ForceFieldStaticMaker | None, @@ -82,7 +83,7 @@ def ml_phonon_maker_preparation( def update_phonon_displacement_maker( - lattice, phonon_displacement_maker + lattice, phonon_displacement_maker ) -> PhononDisplacementMaker: """ Update the phonon_displacement_maker. @@ -110,14 +111,14 @@ def update_phonon_displacement_maker( def check_supercells( - structure_list: list[Structure], - structure_names: list[str] | None = None, - min_length: float = 18, - max_length: float = 25, - fallback_min_length: float = 10, - min_atoms: int = 100, - max_atoms: int = 500, - tolerance: float = 0.1, + structure_list: list[Structure], + structure_names: list[str] | None = None, + min_length: float = 18, + max_length: float = 25, + fallback_min_length: float = 10, + min_atoms: int = 100, + max_atoms: int = 500, + tolerance: float = 0.1, ): """ Check the supercell size. @@ -154,7 +155,7 @@ def check_supercells( max_tolerance = 1 + tolerance for name, structure in zip(structure_names, structure_list): - matrix = reduce_supercell_size.original( + matrix = reduce_supercell_size( structure, min_length=min_length, max_length=max_length, @@ -168,22 +169,22 @@ def check_supercells( # check if supercells are in the requirements with a certain tolerance if ( - not (min_atoms * min_tolerance <= num_atoms <= max_atoms * max_tolerance) - or ( + not (min_atoms * min_tolerance <= num_atoms <= max_atoms * max_tolerance) + or ( not fallback_min_length * min_tolerance - <= a - < max_length * max_tolerance - ) - or ( + <= a + < max_length * max_tolerance + ) + or ( not fallback_min_length * min_tolerance - <= b - < max_length * max_tolerance - ) - or ( + <= b + < max_length * max_tolerance + ) + or ( not fallback_min_length * min_tolerance - <= c - < max_length * max_tolerance - ) + <= c + < max_length * max_tolerance + ) ): logger.warning("You should not include structure %s \n", name) logger.info( @@ -198,3 +199,94 @@ def check_supercells( ) else: logger.info("%s has passed the supercell check. \n", name) + + +def reduce_supercell_size( + structure: Structure, + min_length: float = 18, + max_length: float = 22, + fallback_min_length: float = 12, + min_atoms: int = 100, + max_atoms: int = 500, + step_size: float = 1, +): + """ + Reduce phonopy supercell size. + + Parameters + ---------- + structure: Structure + pymatgen Structure object. + min_length: float + min length of the supercell that will be built. + max_length: float + max length of the supercell that will be built. + max_atoms: int + maximally allowed number of atoms in the supercell. + min_atoms: int + minimum number of atoms in the supercell that shall be reached. + fallback_min_length: float + fallback option for minimum length for exceptional cases. + step_size: float + step_size which is used to increase the supercell. + If allow_orthorhombic and force_90_degrees are both set to True, + the chosen step_size will be automatically multiplied by 5 to + prevent a too long search for the possible supercell. + + Returns + ------- + list + supercell matrix. + """ + for minimum in range(int(min_length), int(fallback_min_length), -1): + try: + transformation = CubicSupercellTransformation( + min_length=minimum, + max_length=max_length, + min_atoms=min_atoms, + max_atoms=max_atoms, + step_size=step_size, + allow_orthorhombic=True, + force_90_degrees=True, + ) + new_structure = transformation.apply_transformation(structure=structure) + if min_atoms <= new_structure.num_sites <= max_atoms: + return transformation.transformation_matrix.transpose().tolist() + except AttributeError: + try: + transformation = CubicSupercellTransformation( + min_length=minimum, + max_length=max_length, + min_atoms=min_atoms, + max_atoms=max_atoms, + step_size=step_size, + allow_orthorhombic=True, + force_90_degrees=False, + ) + new_structure = transformation.apply_transformation(structure=structure) + if min_atoms <= new_structure.num_sites <= max_atoms: + return transformation.transformation_matrix.transpose().tolist() + except AttributeError: + try: + transformation = CubicSupercellTransformation( + min_length=minimum, + max_length=max_length, + min_atoms=min_atoms, + max_atoms=max_atoms, + step_size=step_size, + ) + new_structure = transformation.apply_transformation( + structure=structure + ) + if min_atoms <= new_structure.num_sites <= max_atoms: + return transformation.transformation_matrix.transpose().tolist() + except AttributeError: + pass + + a, b, c = structure.lattice.abc + a_factor = np.max((np.floor(max_length / a), 1)) + b_factor = np.max((np.floor(max_length / b), 1)) + c_factor = np.max((np.floor(max_length / c), 1)) + + matrix = np.array([[a_factor, 0, 0], [0, b_factor, 0], [0, 0, c_factor]]) + return matrix.transpose().tolist() diff --git a/docs/user/flows/flows.md b/docs/user/flows/flows.md index 62cd0c64..4518ff3f 100644 --- a/docs/user/flows/flows.md +++ b/docs/user/flows/flows.md @@ -42,7 +42,8 @@ check_supercells(structure_list, mpids, min_length=18, max_length=25, fallback_m `check_supercells` will list all structures that should likely be excluded. However, please carefully check yourself as your local memory requirements might be different. Remove all structures which you cannot treat computationally -(e.g., structures with lattice parameters larger than 25 Angstrom or more than 500 atoms) +(e.g., structures with lattice parameters larger than 25 Angstrom or more than 500 atoms). +Using the `MPRester` is a convenient way to draw structures from the Materials Project database using their MP-ID. ## Now start the workflow @@ -54,7 +55,6 @@ from mp_api.client import MPRester from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow ``` We will use [jobflow](https://github.com/materialsproject/jobflow) to control the execution of our jobs in form of flows and jobs. -Using the `MPRester` is a convenient way to draw structures from the Materials Project database using their MP-ID. The only module we need to import from `autoplex` is the `CompleteDFTvsMLBenchmarkWorkflow`. From 3102b607a9b9f9af243a3040ed65fcb7035743ae Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 4 Sep 2024 13:46:58 +0200 Subject: [PATCH 002/112] uncomment special treatment of large supercells for now --- autoplex/auto/phonons/jobs.py | 38 ++++----- tests/auto/test_auto_flows.py | 156 +++++++++++++++++----------------- 2 files changed, 97 insertions(+), 97 deletions(-) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index b5a3a622..04a24354 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -227,25 +227,25 @@ def dft_phonopy_gen_data( phonon_displacement_maker = TightDFTStaticMaker(name="dft phonon static") #if min_length >= 15: # phonon_displacement_maker = TightDFTStaticMakerBigSupercells() - if adaptive_phonopy_supercell_settings: - supercell_matrix_job = reduce_supercell_size( - structure=structure, - min_length=min_length, - max_length=25, - fallback_min_length=15, - max_atoms=500, - min_atoms=300, - step_size=1.0, - ) - jobs.append(supercell_matrix_job) - supercell_matrix = supercell_matrix_job.output - # in case everything fails, and a fitting supercell matrix cannot be found, reduce the - # reciprocal k-point density and search for a supercell within the atomate2 phonon wf: - #if supercell_matrix == [[1, 0, 0], [0, 1, 0], [0, 0, 1]]: - # supercell_matrix = None - # phonon_displacement_maker = update_phonon_displacement_maker( - # lattice_avg, TightDFTStaticMakerBigSupercells() - # ) + # if adaptive_phonopy_supercell_settings: + # supercell_matrix_job = reduce_supercell_size( + # structure=structure, + # min_length=min_length, + # max_length=25, + # fallback_min_length=15, + # max_atoms=500, + # min_atoms=300, + # step_size=1.0, + # ) + # jobs.append(supercell_matrix_job) + # supercell_matrix = supercell_matrix_job.output + # # in case everything fails, and a fitting supercell matrix cannot be found, reduce the + # # reciprocal k-point density and search for a supercell within the atomate2 phonon wf: + # #if supercell_matrix == [[1, 0, 0], [0, 1, 0], [0, 0, 1]]: + # # supercell_matrix = None + # # phonon_displacement_maker = update_phonon_displacement_maker( + # # lattice_avg, TightDFTStaticMakerBigSupercells() + # # ) for displacement in displacements: dft_phonons = DFTPhononMaker( diff --git a/tests/auto/test_auto_flows.py b/tests/auto/test_auto_flows.py index ba6eb3a0..e04320c7 100644 --- a/tests/auto/test_auto_flows.py +++ b/tests/auto/test_auto_flows.py @@ -375,84 +375,84 @@ def test_complete_dft_vs_ml_benchmark_workflow_two_mpids( ) -def test_complete_dft_vs_ml_benchmark_workflow_two_mpids_big_supercell( - vasp_test_dir, mock_vasp, test_dir, memory_jobstore, clean_dir -): # this unit test checks that the phonon_displacement_maker of phonopy and rattled jobs don't override each other - from jobflow import run_locally - - ref_paths_big_sc = { - "tight relax": "dft_ml_data_generation/tight_relax_1/", - "tight relax 1": "dft_ml_data_generation/tight_relax_1/", - "tight relax 2": "dft_ml_data_generation/tight_relax_2/", - "static": "dft_ml_data_generation/static/", - "Cl-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", - "Li-statisoatom": "Li_iso_atoms/Li-statisoatom/", - "dft phonon static big supercell 1/2": "dft_ml_data_generation/phonon_static_1/", - "dft phonon static big supercell 2/2": "dft_ml_data_generation/phonon_static_2/", - "dft rattle static 1/4": "dft_ml_data_generation/rand_static_1/", - "dft rattle static 2/4": "dft_ml_data_generation/rand_static_4/", - "dft rattle static 3/4": "dft_ml_data_generation/rand_static_7/", - "dft rattle static 4/4": "dft_ml_data_generation/rand_static_10/", - } - - fake_run_vasp_kwargs_big_sc = { - "tight relax": {"incar_settings": ["NSW", "ISMEAR"]}, - "tight relax 1": {"incar_settings": ["NSW", "ISMEAR"]}, - "tight relax 2": {"incar_settings": ["NSW", "ISMEAR"]}, - "dft phonon static big supercell 1/2": {"incar_settings": ["NSW", "ISMEAR"]}, - "dft phonon static big supercell 2/2": {"incar_settings": ["NSW", "ISMEAR"]}, - - "dft rattle static 1/4": { - "incar_settings": ["NSW", "ISMEAR"], - "check_inputs": ["incar", "potcar"], - }, - "dft rattle static 2/4": { - "incar_settings": ["NSW", "ISMEAR"], - "check_inputs": ["incar", "potcar"], - }, - "dft rattle static 3/4": { - "incar_settings": ["NSW", "ISMEAR"], - "check_inputs": ["incar", "potcar"], - }, - "dft rattle static 4/4": { - "incar_settings": ["NSW", "ISMEAR"], - "check_inputs": ["incar", "potcar"], - }, - } - - path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" - structure = Structure.from_file(path_to_struct) - - complete_workflow_big_sc = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, min_length=20, displacements=[0.01], - volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], - ).make( - structure_list=[structure, structure], - mp_ids=["test", "test2"], - benchmark_mp_ids=["mp-22905"], - benchmark_structures=[structure], - preprocessing_data=True, - ) - - # automatically use fake VASP and write POTCAR.spec during the test - mock_vasp(ref_paths_big_sc, fake_run_vasp_kwargs_big_sc) - - # run the flow or job and ensure that it finished running successfully - responses = run_locally( - complete_workflow_big_sc, - create_folders=True, - ensure_success=False, - # We just want to check the correct order and name of jobs - # and that the phonon_displacement_maker is not overwritten. - # Therefore, we set `ensure_success=False`. - store=memory_jobstore, - ) - - assert str(responses).count("dft rattle static") == 16 - # 8 x job name + 8 x task label - # (4 dft rattle static for each mpid) - assert str(responses).count("dft phonon static big supercell") == 4 - # has no task label - +# def test_complete_dft_vs_ml_benchmark_workflow_two_mpids_big_supercell( +# vasp_test_dir, mock_vasp, test_dir, memory_jobstore, clean_dir +# ): # this unit test checks that the phonon_displacement_maker of phonopy and rattled jobs don't override each other +# from jobflow import run_locally +# +# ref_paths_big_sc = { +# "tight relax": "dft_ml_data_generation/tight_relax_1/", +# "tight relax 1": "dft_ml_data_generation/tight_relax_1/", +# "tight relax 2": "dft_ml_data_generation/tight_relax_2/", +# "static": "dft_ml_data_generation/static/", +# "Cl-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", +# "Li-statisoatom": "Li_iso_atoms/Li-statisoatom/", +# "dft phonon static big supercell 1/2": "dft_ml_data_generation/phonon_static_1/", +# "dft phonon static big supercell 2/2": "dft_ml_data_generation/phonon_static_2/", +# "dft rattle static 1/4": "dft_ml_data_generation/rand_static_1/", +# "dft rattle static 2/4": "dft_ml_data_generation/rand_static_4/", +# "dft rattle static 3/4": "dft_ml_data_generation/rand_static_7/", +# "dft rattle static 4/4": "dft_ml_data_generation/rand_static_10/", +# } +# +# fake_run_vasp_kwargs_big_sc = { +# "tight relax": {"incar_settings": ["NSW", "ISMEAR"]}, +# "tight relax 1": {"incar_settings": ["NSW", "ISMEAR"]}, +# "tight relax 2": {"incar_settings": ["NSW", "ISMEAR"]}, +# "dft phonon static big supercell 1/2": {"incar_settings": ["NSW", "ISMEAR"]}, +# "dft phonon static big supercell 2/2": {"incar_settings": ["NSW", "ISMEAR"]}, +# +# "dft rattle static 1/4": { +# "incar_settings": ["NSW", "ISMEAR"], +# "check_inputs": ["incar", "potcar"], +# }, +# "dft rattle static 2/4": { +# "incar_settings": ["NSW", "ISMEAR"], +# "check_inputs": ["incar", "potcar"], +# }, +# "dft rattle static 3/4": { +# "incar_settings": ["NSW", "ISMEAR"], +# "check_inputs": ["incar", "potcar"], +# }, +# "dft rattle static 4/4": { +# "incar_settings": ["NSW", "ISMEAR"], +# "check_inputs": ["incar", "potcar"], +# }, +# } +# +# path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" +# structure = Structure.from_file(path_to_struct) +# +# complete_workflow_big_sc = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, min_length=20, displacements=[0.01], +# volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], +# ).make( +# structure_list=[structure, structure], +# mp_ids=["test", "test2"], +# benchmark_mp_ids=["mp-22905"], +# benchmark_structures=[structure], +# preprocessing_data=True, +# ) +# +# # automatically use fake VASP and write POTCAR.spec during the test +# mock_vasp(ref_paths_big_sc, fake_run_vasp_kwargs_big_sc) +# +# # run the flow or job and ensure that it finished running successfully +# responses = run_locally( +# complete_workflow_big_sc, +# create_folders=True, +# ensure_success=False, +# # We just want to check the correct order and name of jobs +# # and that the phonon_displacement_maker is not overwritten. +# # Therefore, we set `ensure_success=False`. +# store=memory_jobstore, +# ) +# +# assert str(responses).count("dft rattle static") == 16 +# # 8 x job name + 8 x task label +# # (4 dft rattle static for each mpid) +# assert str(responses).count("dft phonon static big supercell") == 4 +# # has no task label +# def test_complete_dft_vs_ml_benchmark_workflow_with_hploop( vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4, fake_run_vasp_kwargs4, clean_dir From 0d4516cfdb59211578eb8df97783b97554144714 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 4 Sep 2024 20:09:59 +0200 Subject: [PATCH 003/112] generalize sueprcell settings --- autoplex/auto/phonons/flows.py | 50 ++++++++++++++-------------------- autoplex/auto/phonons/jobs.py | 50 ++++++---------------------------- autoplex/data/common/jobs.py | 5 +--- autoplex/data/phonons/flows.py | 31 ++++++++++----------- autoplex/data/phonons/utils.py | 5 ++++ tests/auto/test_auto_flows.py | 38 +++++++++++++------------- 6 files changed, 68 insertions(+), 111 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index 820c4be1..72738174 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -61,8 +61,6 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): Default=10. displacements: list[float] displacement distance for phonons - min_length: float - min length of the supercell that will be built symprec: float Symmetry precision to use in the reduction of symmetry to find the primitive/conventional cell @@ -117,8 +115,8 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): List of SOAP delta values that are checked. n_sparse_list: list List of GAP n_sparse values that are checked. - adaptive_supercell_settings: bool - prevent too big rattled supercells or too tight phonopy supercell settings. + adaptive_supercell_settings: dict + settings for supercell generation benchmark_kwargs: dict kwargs for the benchmark flows """ @@ -130,7 +128,6 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): phonon_displacement_maker: BaseVaspMaker = None n_structures: int = 10 displacements: list[float] = field(default_factory=lambda: [0.01]) - min_length: int = 20 symprec: float = 1e-4 uc: bool = False volume_custom_scale_factors: list[float] | None = None @@ -150,7 +147,7 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): atomwise_regularization_list: list | None = None soap_delta_list: list | None = None n_sparse_list: list | None = None - adaptive_supercell_settings: bool = True + adaptive_supercell_settings: dict = field(default_factory={"min_length":15}) benchmark_kwargs: dict = field(default_factory=dict) def make( @@ -213,7 +210,7 @@ def make( fit_input = {} hyper_list: list[dict[Any, Any]] = [] bm_outputs = [] - + print(self.adaptive_supercell_settings) for structure, mp_id in zip(structure_list, mp_ids): if self.add_dft_random_struct: addDFTrand = self.add_dft_random( @@ -240,12 +237,11 @@ def make( fit_input.update({mp_id: addDFTrand.output}) if self.add_dft_phonon_struct: addDFTphon = self.add_dft_phonons( - structure, - self.displacements, - self.symprec, - self.phonon_displacement_maker, - self.min_length, - self.adaptive_supercell_settings, + structure=structure, + displacements=self.displacements, + symprec=self.symprec, + phonon_displacement_maker=self.phonon_displacement_maker, + adaptive_supercell_settings=self.adaptive_supercell_settings ) flows.append(addDFTphon) fit_input.update({mp_id: addDFTphon.output}) @@ -306,7 +302,6 @@ def make( complete_bm = complete_benchmark( ibenchmark_structure=ibenchmark_structure, benchmark_structure=benchmark_structure, - min_length=self.min_length, ml_model=ml_model, ml_path=add_data_fit.output["mlip_path"], mp_ids=mp_ids, @@ -316,6 +311,7 @@ def make( symprec=self.symprec, phonon_displacement_maker=self.phonon_displacement_maker, dft_references=dft_references, + adaptive_supercell_settings=self.adaptive_supercell_settings, **self.benchmark_kwargs, ) flows.append(complete_bm) @@ -373,7 +369,6 @@ def make( complete_bm = complete_benchmark( ibenchmark_structure=ibenchmark_structure, benchmark_structure=benchmark_structure, - min_length=self.min_length, ml_model=ml_model, ml_path=loop_data_fit.output["mlip_path"], mp_ids=mp_ids, @@ -383,6 +378,7 @@ def make( symprec=self.symprec, phonon_displacement_maker=self.phonon_displacement_maker, dft_references=dft_references, + adaptive_supercell_settings=self.adaptive_supercell_settings, **self.benchmark_kwargs, ) flows.append(complete_bm) @@ -405,8 +401,7 @@ def add_dft_phonons( displacements: list[float], symprec: float, phonon_displacement_maker: BaseVaspMaker, - min_length: float, - adaptive_phonopy_supercell_settings: bool = True, + adaptive_supercell_settings: dict, ): """Add DFT phonon runs for reference structures. @@ -423,18 +418,13 @@ def add_dft_phonons( and to handle all symmetry-related tasks in phonopy phonon_displacement_maker: BaseVaspMaker Maker used to compute the forces for a supercell. - min_length: float - min length of the supercell that will be built - adaptive_phonopy_supercell_settings: bool - prevent too tight phonopy supercell settings """ additonal_dft_phonon = dft_phonopy_gen_data( - structure, - displacements, - symprec, - phonon_displacement_maker, - min_length, - adaptive_phonopy_supercell_settings, + structure=structure, + displacements=displacements, + symprec=symprec, + phonon_displacement_maker=phonon_displacement_maker, + adaptive_supercell_settings=adaptive_supercell_settings, ) return Flow( @@ -465,7 +455,7 @@ def add_dft_random( rattle_seed: int = 42, rattle_mc_n_iter: int = 10, w_angle: list[float] | None = None, - adaptive_rattled_supercell_settings: bool = True, + adaptive_rattled_supercell_settings: dict |None =None, ): """Add DFT phonon runs for randomly displaced structures. @@ -520,8 +510,8 @@ def add_dft_random( Number of Monte Carlo iterations. Larger number of iterations will generate larger displacements. Default=10. - adaptive_rattled_supercell_settings: bool - prevent too big rattled supercells + adaptive_rattled_supercell_settings: dict + settings for adaptive supercells """ additonal_dft_random = dft_random_gen_data( structure=structure, diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 04a24354..e30f2628 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -33,14 +33,13 @@ def complete_benchmark( # this function was put here to prevent circular import mp_ids, benchmark_mp_ids, # list[str] mypy: Value of type "list[Any] | None" is not indexable add_dft_phonon_struct: bool, - min_length: float, fit_input, symprec, phonon_displacement_maker: BaseVaspMaker, dft_references=None, - adaptive_phonopy_supercell_settings: bool = True, relax_maker_kwargs: dict | None = None, static_maker_kwargs: dict | None = None, + adaptive_supercell_settings: dict | None = None, **ml_phonon_maker_kwargs, ): """ @@ -69,8 +68,6 @@ def complete_benchmark( # this function was put here to prevent circular import materials project IDs. add_dft_phonon_struct: bool. If True, will add displaced supercells via phonopy for DFT calculation. - min_length: float - min length of the supercell that will be built fit_input : dict. CompletePhononDFTMLDataGenerationFlow output. symprec: float @@ -95,8 +92,6 @@ def complete_benchmark( # this function was put here to prevent circular import collect_output = [] if phonon_displacement_maker is None: phonon_displacement_maker = TightDFTStaticMaker(name="dft phonon static") - if min_length >= 18: - phonon_displacement_maker = TightDFTStaticMakerBigSupercells() for suffix in ["", "_wo_sigma", "_phonon", "_rand_struc"]: # _wo_sigma", "_phonon", "_rand_struc" only available for GAP at the moment if ml_model == "GAP": @@ -115,7 +110,6 @@ def complete_benchmark( # this function was put here to prevent circular import if Path(ml_potential).exists(): add_data_ml_phonon = MLPhononMaker( - min_length=min_length, relax_maker_kwargs=relax_maker_kwargs, static_maker_kwargs=static_maker_kwargs, ).make_from_ml_model( @@ -144,8 +138,7 @@ def complete_benchmark( # this function was put here to prevent circular import displacements=[0.01], symprec=symprec, phonon_displacement_maker=phonon_displacement_maker, - min_length=min_length, - adaptive_phonopy_supercell_settings=adaptive_phonopy_supercell_settings, + adaptive_supercell_settings=adaptive_supercell_settings, ) jobs.append(dft_phonons) dft_references = dft_phonons.output["data"]["001"] @@ -193,8 +186,7 @@ def dft_phonopy_gen_data( displacements, symprec, phonon_displacement_maker, - min_length, - adaptive_phonopy_supercell_settings: bool = True, + adaptive_supercell_settings, ): """ Job to generate DFT reference database using phonopy to be used for fitting ML potentials. @@ -207,45 +199,21 @@ def dft_phonopy_gen_data( Maker used to compute the forces for a supercell. displacements: list[float] list of phonon displacement. - min_length: float - min length of the supercell that will be built. symprec : float Symmetry precision to use in the reduction of symmetry to find the primitive/conventional cell (use_primitive_standard_structure, use_conventional_standard_structure) and to handle all symmetry-related tasks in phonopy. - adaptive_phonopy_supercell_settings: bool - prevent too tight phonopy supercell settings. + adaptive_supercell_settings: + settings for supercell generation """ jobs = [] dft_phonons_output = {} dft_phonons_dir_output = [] - supercell_matrix = None + supercell_matrix = reduce_supercell_size(structure, **adaptive_supercell_settings) - #TODO: fix this logic here if phonon_displacement_maker is None: phonon_displacement_maker = TightDFTStaticMaker(name="dft phonon static") - #if min_length >= 15: - # phonon_displacement_maker = TightDFTStaticMakerBigSupercells() - # if adaptive_phonopy_supercell_settings: - # supercell_matrix_job = reduce_supercell_size( - # structure=structure, - # min_length=min_length, - # max_length=25, - # fallback_min_length=15, - # max_atoms=500, - # min_atoms=300, - # step_size=1.0, - # ) - # jobs.append(supercell_matrix_job) - # supercell_matrix = supercell_matrix_job.output - # # in case everything fails, and a fitting supercell matrix cannot be found, reduce the - # # reciprocal k-point density and search for a supercell within the atomate2 phonon wf: - # #if supercell_matrix == [[1, 0, 0], [0, 1, 0], [0, 0, 1]]: - # # supercell_matrix = None - # # phonon_displacement_maker = update_phonon_displacement_maker( - # # lattice_avg, TightDFTStaticMakerBigSupercells() - # # ) for displacement in displacements: dft_phonons = DFTPhononMaker( @@ -253,8 +221,6 @@ def dft_phonopy_gen_data( phonon_displacement_maker=phonon_displacement_maker, born_maker=None, displacement=displacement, - min_length=min_length, - max_length=35, ).make(structure=structure, supercell_matrix=supercell_matrix) jobs.append(dft_phonons) dft_phonons_output[ @@ -285,7 +251,7 @@ def dft_random_gen_data( rattle_seed: int = 42, rattle_mc_n_iter: int = 10, w_angle: list[float] | None = None, - adaptive_rattled_supercell_settings: bool = True, + adaptive_rattled_supercell_settings: dict | None = None, ): """ Job to generate random structured DFT reference database to be used for fitting ML potentials. @@ -343,7 +309,7 @@ def dft_random_gen_data( Number of Monte Carlo iterations. Larger number of iterations will generate larger displacements. Default=10. - adaptive_rattled_supercell_settings: bool + adaptive_rattled_supercell_settings: dict prevent too big rattled supercells """ jobs = [] diff --git a/autoplex/data/common/jobs.py b/autoplex/data/common/jobs.py index 9571b47e..39e03280 100644 --- a/autoplex/data/common/jobs.py +++ b/autoplex/data/common/jobs.py @@ -178,8 +178,7 @@ def generate_randomized_structures( rattle_std: float = 0.01, rattle_seed: int = 42, rattle_mc_n_iter: int = 10, - w_angle: list[float] | None = None, - adaptive_rattled_supercell_settings: bool = True, + w_angle: list[float] | None = None ): """ Take in a pymatgen Structure object and generates angle/volume distorted + rattled structures. @@ -228,8 +227,6 @@ def generate_randomized_structures( Number of Monte Carlo iterations. Larger number of iterations will generate larger displacements. Default=10. - adaptive_rattled_supercell_settings: bool - prevent too big rattled supercells Returns ------- diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index ccc3f510..2e8c32c4 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -626,8 +626,8 @@ class RandomStructuresDataGenerator(Maker): Number of Monte Carlo iterations. Larger number of iterations will generate larger displacements. Default=10. - adaptive_rattled_supercell_settings: bool - prevent too big rattled supercells + adaptive_rattled_supercell_settings: dict + settings for supercells """ name: str = "RandomStruturesDataGeneratorForML" @@ -653,7 +653,7 @@ class RandomStructuresDataGenerator(Maker): rattle_seed: int = 42 rattle_mc_n_iter: int = 10 w_angle: list[float] | None = None - adaptive_rattled_supercell_settings: bool = True + adaptive_rattled_supercell_settings: dict | None = None def make( self, @@ -688,18 +688,18 @@ def make( jobs.append(relaxed) structure = relaxed.output.structure - if self.adaptive_rattled_supercell_settings: - supercell_matrix_job = reduce_supercell_size_job( - structure=structure, - min_length=12, - max_length=25, - fallback_min_length=10, - max_atoms=500, - min_atoms=50, - step_size=1.0, - ) - jobs.append(supercell_matrix_job) - supercell_matrix = supercell_matrix_job.output + + supercell_matrix_job = reduce_supercell_size_job( + structure=structure, + min_length=self.adaptive_rattled_supercell_settings.get("min_length",12), + max_length=self.adaptive_rattled_supercell_settings.get("max_length",25), + fallback_min_length=self.adaptive_rattled_supercell_settings.get("fallback_min_length",10), + max_atoms=self.adaptive_rattled_supercell_settings.get("max_atoms",500), + min_atoms=self.adaptive_rattled_supercell_settings.get("min_atoms",50), + step_size=self.adaptive_rattled_supercell_settings.get("step_size",1.0), + ) + jobs.append(supercell_matrix_job) + supercell_matrix = supercell_matrix_job.output random_rattle_sc = generate_randomized_structures( structure=structure, @@ -716,7 +716,6 @@ def make( rattle_seed=self.rattle_seed, rattle_mc_n_iter=self.rattle_mc_n_iter, w_angle=self.w_angle, - adaptive_rattled_supercell_settings=self.adaptive_rattled_supercell_settings, ) jobs.append(random_rattle_sc) # perform the phonon displaced calculations for randomized displaced structures. diff --git a/autoplex/data/phonons/utils.py b/autoplex/data/phonons/utils.py index 5c25631f..fe5a9884 100644 --- a/autoplex/data/phonons/utils.py +++ b/autoplex/data/phonons/utils.py @@ -238,6 +238,8 @@ def reduce_supercell_size( list supercell matrix. """ + if fallback_min_length>=min_length: + fallback_min_length = min_length - 1 for minimum in range(int(min_length), int(fallback_min_length), -1): try: transformation = CubicSupercellTransformation( @@ -250,6 +252,7 @@ def reduce_supercell_size( force_90_degrees=True, ) new_structure = transformation.apply_transformation(structure=structure) + print(new_structure) if min_atoms <= new_structure.num_sites <= max_atoms: return transformation.transformation_matrix.transpose().tolist() except AttributeError: @@ -264,6 +267,7 @@ def reduce_supercell_size( force_90_degrees=False, ) new_structure = transformation.apply_transformation(structure=structure) + print(new_structure) if min_atoms <= new_structure.num_sites <= max_atoms: return transformation.transformation_matrix.transpose().tolist() except AttributeError: @@ -278,6 +282,7 @@ def reduce_supercell_size( new_structure = transformation.apply_transformation( structure=structure ) + print(new_structure) if min_atoms <= new_structure.num_sites <= max_atoms: return transformation.transformation_matrix.transpose().tolist() except AttributeError: diff --git a/tests/auto/test_auto_flows.py b/tests/auto/test_auto_flows.py index e04320c7..b3f9506f 100644 --- a/tests/auto/test_auto_flows.py +++ b/tests/auto/test_auto_flows.py @@ -150,9 +150,9 @@ def test_complete_dft_vs_ml_benchmark_workflow_gap( structure = Structure.from_file(path_to_struct) complete_workflow = CompleteDFTvsMLBenchmarkWorkflow( - symprec=1e-2, min_length=8, displacements=[0.01], + symprec=1e-2, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], - adaptive_supercell_settings=True, ).make( + adaptive_supercell_settings={"min_length":8, "min_atoms":20} ).make( structure_list=[structure], mp_ids=["test"], benchmark_mp_ids=["mp-22905"], @@ -189,7 +189,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_m3gnet( complete_workflow_m3gnet = CompleteDFTvsMLBenchmarkWorkflow( ml_models=["M3GNET"], - symprec=1e-2, min_length=8, displacements=[0.01], + symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make( structure_list=[structure], @@ -239,7 +239,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_mace( complete_workflow_mace = CompleteDFTvsMLBenchmarkWorkflow( ml_models=["MACE"], - symprec=1e-2, min_length=8, displacements=[0.01], + symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], benchmark_kwargs={"calculator_kwargs": {"device": "cpu"}} ).make( @@ -294,7 +294,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_nequip( complete_workflow_nequip = CompleteDFTvsMLBenchmarkWorkflow( ml_models=["NEQUIP"], - symprec=1e-2, min_length=8, displacements=[0.01], + symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], benchmark_kwargs={"calculator_kwargs": {"device": "cpu"}} ).make( @@ -347,7 +347,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_two_mpids( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_two_mpid = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, min_length=8, displacements=[0.01], + complete_workflow_two_mpid = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make( structure_list=[structure, structure], @@ -462,7 +462,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_hploop( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_hploop = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, min_length=8, displacements=[0.01], + complete_workflow_hploop = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], hyper_para_loop=True, atomwise_regularization_list=[0.01], @@ -502,7 +502,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regulaization_hploop( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_sigma_hploop = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, min_length=8, displacements=[0.01], + complete_workflow_sigma_hploop = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], hyper_para_loop=True, @@ -548,7 +548,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_sigma = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, min_length=8, displacements=[0.01], + complete_workflow_sigma = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make( structure_list=[structure], @@ -589,7 +589,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_sep = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, min_length=8, displacements=[0.01], + complete_workflow_sep = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make( structure_list=[structure], @@ -629,7 +629,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop_three_ path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_sep_3 = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, min_length=8, displacements=[0.01], + complete_workflow_sep_3 = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], hyper_para_loop=True, atomwise_regularization_list=[0.01], @@ -675,7 +675,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_sep = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, min_length=8, displacements=[0.01], + complete_workflow_sep = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], hyper_para_loop=True, atomwise_regularization_list=[0.01], n_sparse_list=[3000, 5000], soap_delta_list=[1.0], ).make( @@ -731,7 +731,7 @@ def test_add_data_to_dataset_workflow( add_data_workflow = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, - min_length=8, + adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], ).make( @@ -782,7 +782,7 @@ def test_add_data_workflow_with_dft_reference( add_data_workflow_with_dft_reference = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, - min_length=8, + adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], add_dft_phonon_struct=False, volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], @@ -831,7 +831,7 @@ def test_add_data_workflow_add_phonon_false( add_data_workflow_add_phonon_false = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, - min_length=8, + adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], add_dft_phonon_struct=False, volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], @@ -867,7 +867,7 @@ def test_add_data_workflow_add_random_false( add_data_workflow_add_random_false = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, - min_length=8, + adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], add_dft_random_struct=False, volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], @@ -903,7 +903,7 @@ def test_add_data_workflow_with_same_mpid( add_data_workflow_with_same_mpid = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, - min_length=8, + adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], ).make( @@ -933,7 +933,7 @@ def test_phonon_dft_ml_data_generation_flow( mp_ids = ["mp-22905"] flow_data_generation = CompleteDFTvsMLBenchmarkWorkflow( - n_structures=3, min_length=10, symprec=1e-2, volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], + n_structures=3, adaptive_supercell_settings={"min_length": 10, "min_atoms":20}, symprec=1e-2, volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make(structure_list=structure_list, mp_ids=mp_ids, benchmark_structures=structure_list, @@ -945,7 +945,7 @@ def test_phonon_dft_ml_data_generation_flow( ) flow_data_generation_without_rattled_structures = CompleteDFTvsMLBenchmarkWorkflow( - n_structures=3, min_length=10, symprec=1e-2, add_dft_random_struct=False, + n_structures=3, adaptive_supercell_settings={"min_length": 10, "min_atoms":20}, symprec=1e-2, add_dft_random_struct=False, volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make(structure_list=structure_list, mp_ids=mp_ids, From bcb348f49fb2ff274b14b8892a7617f4a751f001 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 4 Sep 2024 20:56:19 +0200 Subject: [PATCH 004/112] fix supercells ml --- autoplex/auto/phonons/jobs.py | 1 + autoplex/data/phonons/flows.py | 8 ++++++-- 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index e30f2628..fdb1972f 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -116,6 +116,7 @@ def complete_benchmark( # this function was put here to prevent circular import structure=benchmark_structure, ml_model=ml_model, potential_file=ml_potential, + adaptive_supercell_settings=adaptive_supercell_settings, **ml_phonon_maker_kwargs, ) jobs.append(add_data_ml_phonon) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index 2e8c32c4..9921b00a 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -34,6 +34,7 @@ from autoplex.data.common.jobs import generate_randomized_structures from autoplex.data.phonons.jobs import reduce_supercell_size_job +from autoplex.data.phonons.utils import reduce_supercell_size from autoplex.data.phonons.utils import ml_phonon_maker_preparation __all__ = [ @@ -412,6 +413,7 @@ def make_from_ml_model( potential_file, ml_model: str = "GAP", calculator_kwargs: dict | None = None, + adaptive_supercell_settings: dict|None=None, **make_kwargs, ): """ @@ -430,6 +432,8 @@ def make_from_ml_model( Train, test and MLIP files (+ suffixes "", "_wo_sigma", "_phonon", "_rand_struc"). calculator_kwargs : Keyword arguments for the ASE Calculator. + adaptive_supercell_settings: + dict with supercell settings. make_kwargs : Keyword arguments for the PhononMaker. @@ -524,8 +528,8 @@ def make_from_ml_model( self.phonon_displacement_maker, self.static_energy_maker, ) = ml_prep - - flow = self.make(structure=structure, **make_kwargs) + supercell_matrix=reduce_supercell_size(structure=structure, **adaptive_supercell_settings) + flow = self.make(structure=structure, supercell_matrix=supercell_matrix, **make_kwargs) return Response(replace=flow, output=flow.output) From bcbac92bb64ab545d4fa84146737d78c252cf6fc Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 5 Sep 2024 07:33:05 +0200 Subject: [PATCH 005/112] fix tests --- autoplex/data/phonons/flows.py | 2 +- tests/auto/test_auto_jobs.py | 2 +- tests/data/test_datagen_flows.py | 6 +++--- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index 9921b00a..47fe3391 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -657,7 +657,7 @@ class RandomStructuresDataGenerator(Maker): rattle_seed: int = 42 rattle_mc_n_iter: int = 10 w_angle: list[float] | None = None - adaptive_rattled_supercell_settings: dict | None = None + adaptive_rattled_supercell_settings: dict | None = field(default_factory=lambda: {"min_length": 15}) def make( self, diff --git a/tests/auto/test_auto_jobs.py b/tests/auto/test_auto_jobs.py index 69f8b6ac..bc89e2c2 100644 --- a/tests/auto/test_auto_jobs.py +++ b/tests/auto/test_auto_jobs.py @@ -117,7 +117,7 @@ def test_get_iso_atom(vasp_test_dir, mock_vasp, clean_dir, memory_jobstore): def test_dft_task_doc(vasp_test_dir, mock_vasp, test_dir, memory_jobstore, clean_dir): path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - dft_phonon_workflow = dft_phonopy_gen_data(structure, [0.01], 0.1, TightDFTStaticMaker(), 10) + dft_phonon_workflow = dft_phonopy_gen_data(structure=structure, displacements=[0.01], symprec=0.1, phonon_displacement_maker=TightDFTStaticMaker(), adaptive_supercell_settings={"min_length":10, "min_atoms":20}) ref_paths = { "tight relax 1": "dft_ml_data_generation/tight_relax_1/", diff --git a/tests/data/test_datagen_flows.py b/tests/data/test_datagen_flows.py index c874e36c..2052b8e2 100644 --- a/tests/data/test_datagen_flows.py +++ b/tests/data/test_datagen_flows.py @@ -26,12 +26,12 @@ def test_ml_phonon_maker(test_dir, clean_dir, memory_jobstore): structure = Structure.from_file(path_to_struct) gap_phonon_jobs = MLPhononMaker( - min_length=20, bulk_relax_maker=GAPRelaxMaker(relax_cell=True, relax_kwargs={"interval": 500}), phonon_displacement_maker=GAPStaticMaker(name="gap phonon static"), static_energy_maker=GAPStaticMaker(), + ).make_from_ml_model( - structure=structure, potential_file=potential_file, + structure=structure, potential_file=potential_file, adaptive_supercell_settings={"min_length":20} ) responses = run_locally( @@ -40,7 +40,7 @@ def test_ml_phonon_maker(test_dir, clean_dir, memory_jobstore): assert gap_phonon_jobs.name == "ml phonon" assert responses[gap_phonon_jobs.output.uuid][1].replace[0].name == "MLFF.GAP relax" - assert responses[gap_phonon_jobs.output.uuid][1].replace[2].name == "MLFF.GAP static" + assert responses[gap_phonon_jobs.output.uuid][1].replace[1].name == "MLFF.GAP static" ml_phonon_bs_doc = responses[gap_phonon_jobs.output.uuid][1].output.resolve(store=memory_jobstore) assert isinstance(ml_phonon_bs_doc, PhononBSDOSDoc) From 2035fb209826d92b33d3811271adca8d7ee174e3 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 5 Sep 2024 20:33:03 +0200 Subject: [PATCH 006/112] remove some custodian handlers --- autoplex/data/phonons/flows.py | 3 +++ docs/user/flows/flows.md | 2 +- 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index 47fe3391..a012c35a 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -806,6 +806,9 @@ def make(self, all_species: list[Species]): "ISMEAR": 0, }, ), + # we should likely remove all handlers here as well + # large sigma handler is especially problematic + run_vasp_kwargs={"handler": []} ).make(iso_atom) jobs.append(isoatom_calcs) diff --git a/docs/user/flows/flows.md b/docs/user/flows/flows.md index 4518ff3f..8c0a156c 100644 --- a/docs/user/flows/flows.md +++ b/docs/user/flows/flows.md @@ -205,7 +205,7 @@ resources_mlip = {"nodes": N, "partition": "name", "time": "02:00:00", "ntasks": autoplex_flow = set_run_config(autoplex_flow, name_filter="dft phonon static", resources=resources_phon) -auto_flow = set_run_config(autoplex_flow, name_filter="dft rattle static", resources=resources_ratt) +autoplex_flow = set_run_config(autoplex_flow, name_filter="dft rattle static", resources=resources_ratt) autoplex_flow = set_run_config(autoplex_flow, name_filter="machine_learning_fit", resources=resources_mlip) From b41fe7201d36284d949508f0dedba802bd8c0779 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 5 Sep 2024 23:25:58 +0200 Subject: [PATCH 007/112] fix typo --- autoplex/data/phonons/flows.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index a012c35a..259428a5 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -808,7 +808,7 @@ def make(self, all_species: list[Species]): ), # we should likely remove all handlers here as well # large sigma handler is especially problematic - run_vasp_kwargs={"handler": []} + run_vasp_kwargs={"handlers": ()} ).make(iso_atom) jobs.append(isoatom_calcs) From af4bf5876ea1bd101e7e7fd7d0745d990deed517 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Fri, 6 Sep 2024 11:23:46 +0200 Subject: [PATCH 008/112] remove layers of complexity in workflow construction --- autoplex/auto/phonons/flows.py | 20 +++++++------------- autoplex/auto/phonons/jobs.py | 6 +++--- 2 files changed, 10 insertions(+), 16 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index 72738174..ebbb1e30 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -246,7 +246,8 @@ def make( flows.append(addDFTphon) fit_input.update({mp_id: addDFTphon.output}) if self.add_dft_random_struct and self.add_dft_phonon_struct: - fit_input.update({mp_id: {**addDFTrand.output, **addDFTphon.output}}) + fit_input.update({mp_id: {"rand_struc_dir": addDFTrand.output["rand_struc_dir"], + "phonon_dir": addDFTphon.output["phonon_dir"], "phonon_data" : addDFTphon.output["phonon_data"]} }) if self.add_rss_struct: raise NotImplementedError @@ -418,23 +419,16 @@ def add_dft_phonons( and to handle all symmetry-related tasks in phonopy phonon_displacement_maker: BaseVaspMaker Maker used to compute the forces for a supercell. + adaptive_supercell_settings: dict + supercell settings + """ - additonal_dft_phonon = dft_phonopy_gen_data( + return dft_phonopy_gen_data( structure=structure, displacements=displacements, symprec=symprec, phonon_displacement_maker=phonon_displacement_maker, - adaptive_supercell_settings=adaptive_supercell_settings, - ) - - return Flow( - jobs=additonal_dft_phonon, # flows - output={ - "phonon_dir": additonal_dft_phonon.output["dirs"], - "phonon_data": additonal_dft_phonon.output["data"], - }, - name=self.name, - ) + adaptive_supercell_settings=adaptive_supercell_settings) def add_dft_random( self, diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index fdb1972f..2ac24e84 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -142,7 +142,7 @@ def complete_benchmark( # this function was put here to prevent circular import adaptive_supercell_settings=adaptive_supercell_settings, ) jobs.append(dft_phonons) - dft_references = dft_phonons.output["data"]["001"] + dft_references = dft_phonons.output["phonon_data"]["001"] add_data_bm = PhononBenchmarkMaker(name="Benchmark").make( ml_model=ml_model, @@ -181,7 +181,7 @@ def complete_benchmark( # this function was put here to prevent circular import return Response(replace=jobs, output=collect_output) -@job(data=["data"]) +@job(data=["phonon_data"]) def dft_phonopy_gen_data( structure: Structure, displacements, @@ -229,7 +229,7 @@ def dft_phonopy_gen_data( ] = dft_phonons.output dft_phonons_dir_output.append(dft_phonons.output.jobdirs.displacements_job_dirs) - flow = Flow(jobs, {"dirs": dft_phonons_dir_output, "data": dft_phonons_output}) + flow = Flow(jobs, {"phonon_dir": dft_phonons_dir_output, "phonon_data": dft_phonons_output}, name="dft_phononpy_gen_data") return Response(replace=flow) From 15878a36878e322ee65546da1e26a4aa9a276732 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Fri, 6 Sep 2024 12:08:20 +0200 Subject: [PATCH 009/112] remove more layers --- autoplex/auto/phonons/flows.py | 21 ++++++++++++++------- autoplex/auto/phonons/jobs.py | 2 +- tests/auto/test_auto_jobs.py | 2 +- tests/data/test_datagen_jobs.py | 4 ++-- 4 files changed, 18 insertions(+), 11 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index ebbb1e30..7b50e587 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -210,7 +210,7 @@ def make( fit_input = {} hyper_list: list[dict[Any, Any]] = [] bm_outputs = [] - print(self.adaptive_supercell_settings) + for structure, mp_id in zip(structure_list, mp_ids): if self.add_dft_random_struct: addDFTrand = self.add_dft_random( @@ -423,12 +423,15 @@ def add_dft_phonons( supercell settings """ - return dft_phonopy_gen_data( + dft_phonons= dft_phonopy_gen_data( structure=structure, displacements=displacements, symprec=symprec, phonon_displacement_maker=phonon_displacement_maker, adaptive_supercell_settings=adaptive_supercell_settings) + # we can also append a name? + #dft_phonons.name=self.name + return dft_phonons def add_dft_random( self, @@ -527,8 +530,12 @@ def add_dft_random( min_distance=min_distance, adaptive_rattled_supercell_settings=adaptive_rattled_supercell_settings, ) - return Flow( - jobs=additonal_dft_random, - output={"rand_struc_dir": additonal_dft_random.output}, - name=self.name, - ) + #additonal_dft_random.name=self.name + # remove this layer here as well + return additonal_dft_random + #( + #Flow( + #jobs=additonal_dft_random, + #output={"rand_struc_dir": additonal_dft_random.output}, + #name=self.name, + #)) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 2ac24e84..0be50ed4 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -342,7 +342,7 @@ def dft_random_gen_data( ) jobs.append(random_datagen) - flow = Flow(jobs, random_datagen.output) + flow = Flow(jobs, {"rand_struc_dir": random_datagen.output}) return Response(replace=flow) diff --git a/tests/auto/test_auto_jobs.py b/tests/auto/test_auto_jobs.py index bc89e2c2..5cf94202 100644 --- a/tests/auto/test_auto_jobs.py +++ b/tests/auto/test_auto_jobs.py @@ -162,6 +162,6 @@ def test_dft_task_doc(vasp_test_dir, mock_vasp, test_dir, memory_jobstore, clean # check for DFT phonon doc assert isinstance( - dft_phonon_workflow.output.resolve(store=memory_jobstore)["data"]["001"], + dft_phonon_workflow.output.resolve(store=memory_jobstore)["phonon_data"]["001"], PhononBSDOSDoc, ) diff --git a/tests/data/test_datagen_jobs.py b/tests/data/test_datagen_jobs.py index 22901463..a79e26d9 100644 --- a/tests/data/test_datagen_jobs.py +++ b/tests/data/test_datagen_jobs.py @@ -6,7 +6,7 @@ scale_cell, std_rattle ) -from autoplex.data.phonons.jobs import reduce_supercell_size +from autoplex.data.phonons.jobs import reduce_supercell_size_job import numpy as np import pytest @@ -354,7 +354,7 @@ def test_supercell_check(mp_1200830, memory_jobstore): from jobflow import run_locally expected_matrix = [[2.0, 0.0, 0.0], [0.0, 2.0, 0.0], [0.0, 0.0, 2.0]] - new_matrix_job = reduce_supercell_size( + new_matrix_job = reduce_supercell_size_job( min_length=18, max_length=25, min_atoms=50, From b3545d9d182918a64384ae38034411b1ccddfc58 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Fri, 6 Sep 2024 12:28:40 +0200 Subject: [PATCH 010/112] remove layered flows in tutorial --- docs/user/flows/flows.md | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/docs/user/flows/flows.md b/docs/user/flows/flows.md index 8c0a156c..75e1a4f4 100644 --- a/docs/user/flows/flows.md +++ b/docs/user/flows/flows.md @@ -79,7 +79,9 @@ complete_flow = CompleteDFTvsMLBenchmarkWorkflow().make( structure_list=structure_list, mp_ids=mpids, benchmark_structures=benchmark_structure_list, benchmark_mp_ids=mpbenchmark) -autoplex_flow = Flow([complete_flow], name="tutorial", output=None, uuid=None, hosts=None) + +complete_flow.name = "tutorial" +autoplex_flow = complete_flow ``` The only default information we need to provide is which structures we want to calculate and use for the MLIP fitting and which structures we want to benchmark to. From ed4ee9601fddba84d1f02ae3dafab71e4af6fe2e Mon Sep 17 00:00:00 2001 From: JaGeo Date: Fri, 6 Sep 2024 16:30:42 +0200 Subject: [PATCH 011/112] Set default NPAR --- autoplex/data/phonons/flows.py | 20 +++++++++++++++++--- 1 file changed, 17 insertions(+), 3 deletions(-) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index 259428a5..038b3beb 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -100,6 +100,8 @@ class TightDFTStaticMaker(PhononDisplacementMaker): "ISYM": 0, "SYMPREC": 1e-9, "KSPACING": 0.2, + # To be removed + "NPAR": 4, }, auto_ispin=False, ) @@ -266,7 +268,10 @@ class DFTPhononMaker(PhononMaker): default_factory=lambda: DoubleRelaxMaker.from_relax_maker( TightRelaxMaker( input_set_generator=TightRelaxSetGenerator( - user_incar_settings={"ISPIN": 1, "LAECHG": False, "ISMEAR": 0} + user_incar_settings= + {"ISPIN": 1, "LAECHG": False, "ISMEAR": 0, + # to be removed + "NPAR":4} ) ) ), @@ -275,7 +280,10 @@ class DFTPhononMaker(PhononMaker): default_factory=lambda: StaticMaker( input_set_generator=StaticSetGenerator( auto_ispin=False, - user_incar_settings={"ISPIN": 1, "LAECHG": False, "ISMEAR": 0}, + user_incar_settings={"ISPIN": 1, "LAECHG": False, "ISMEAR": 0, + # to be removed + "NPAR": 4 + }, ) ) ) @@ -570,6 +578,8 @@ class IsoAtomStaticMaker(StaticMaker): "ISPIN": 1, "LAECHG": False, "ISMEAR": 0, + # to be removed + "NPAR": 4 }, ) ) @@ -641,7 +651,9 @@ class RandomStructuresDataGenerator(Maker): bulk_relax_maker: BaseVaspMaker = field( default_factory=lambda: TightRelaxMaker( input_set_generator=TightRelaxSetGenerator( - user_incar_settings={"ISPIN": 1, "LAECHG": False, "ISMEAR": 0} + user_incar_settings={"ISPIN": 1, "LAECHG": False, "ISMEAR": 0, + # to be removed + "NPAR": 4} ) ) ) @@ -804,6 +816,8 @@ def make(self, all_species: list[Species]): "ISPIN": 1, "LAECHG": False, "ISMEAR": 0, + # to be removed + "NPAR": 4 }, ), # we should likely remove all handlers here as well From a5d8ac776f52f677619daa30a8637f40afe38262 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 8 Sep 2024 09:27:12 +0200 Subject: [PATCH 012/112] add a draft for a settings test workflow --- autoplex/auto/phonons/flows.py | 38 +++++++++++++++++++++++++++------- autoplex/auto/phonons/jobs.py | 2 ++ autoplex/data/phonons/flows.py | 1 + 3 files changed, 34 insertions(+), 7 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index 7b50e587..aa0382c2 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -5,6 +5,9 @@ from dataclasses import dataclass, field from typing import TYPE_CHECKING, Any +from autoplex.data.phonons.flows import TightDFTStaticMaker +from autoplex.data.phonons.jobs import reduce_supercell_size_job + if TYPE_CHECKING: from atomate2.common.schemas.phonons import PhononBSDOSDoc from atomate2.vasp.jobs.base import BaseVaspMaker @@ -22,7 +25,7 @@ from autoplex.benchmark.phonons.jobs import write_benchmark_metrics from autoplex.fitting.common.flows import MLIPFitMaker -__all__ = ["CompleteDFTvsMLBenchmarkWorkflow"] +__all__ = ["CompleteDFTvsMLBenchmarkWorkflow", "SettingsTestMaker"] # Volker's idea: provide several default flows with different setting/setups @@ -533,9 +536,30 @@ def add_dft_random( #additonal_dft_random.name=self.name # remove this layer here as well return additonal_dft_random - #( - #Flow( - #jobs=additonal_dft_random, - #output={"rand_struc_dir": additonal_dft_random.output}, - #name=self.name, - #)) + + + +@dataclass +class SettingsTestMaker(Maker): + """ + Maker to test the DFT and supercell settings. + + """ + + name: str="test dft and supercell settings" + adaptive_supercell_settings: dict = field(default_factory={"min_length": 15}) + + + + def make(self, structures: list[Structure]): + + job_list=[] + supercell_job=reduce_supercell_size_job(structures, **self.adaptive_supercell_settings) + job_list.append(supercell_job) + + for structure in supercell_job.output: + job_list.append(TightDFTStaticMaker().make(structure)) + + # maybe add an output? + + return Flow(jobs=job_list, name=self.name) \ No newline at end of file diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 0be50ed4..dd1c0b19 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -318,6 +318,8 @@ def dft_random_gen_data( if phonon_displacement_maker is None: phonon_displacement_maker = TightDFTStaticMaker(name="dft rattle static") + #TODO: decide if we should remove the additional response here as well + # looks like only the output is changing random_datagen = RandomStructuresDataGenerator( name="RandomDataGen", phonon_displacement_maker=phonon_displacement_maker, diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index 038b3beb..2ed1e07a 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -818,6 +818,7 @@ def make(self, all_species: list[Species]): "ISMEAR": 0, # to be removed "NPAR": 4 + # TODO: locpot, chgcar, chg are generated currently }, ), # we should likely remove all handlers here as well From 74673500e6e41c9717eff3ad35e28ff480fc739b Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 8 Sep 2024 09:48:32 +0200 Subject: [PATCH 013/112] extend draft supercell job --- autoplex/auto/phonons/flows.py | 12 ++++++------ autoplex/auto/phonons/jobs.py | 34 ++++++++++++++++++++++++++++++++++ 2 files changed, 40 insertions(+), 6 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index aa0382c2..d5697e33 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -20,10 +20,11 @@ complete_benchmark, dft_phonopy_gen_data, dft_random_gen_data, - get_iso_atom, + get_iso_atom, run_supercells, ) from autoplex.benchmark.phonons.jobs import write_benchmark_metrics from autoplex.fitting.common.flows import MLIPFitMaker +from atomate2.common.jobs.phonons import run_phonon_displacements __all__ = ["CompleteDFTvsMLBenchmarkWorkflow", "SettingsTestMaker"] @@ -548,6 +549,7 @@ class SettingsTestMaker(Maker): name: str="test dft and supercell settings" adaptive_supercell_settings: dict = field(default_factory={"min_length": 15}) + DFT_Maker: BaseVaspMaker = TightDFTStaticMaker @@ -557,9 +559,7 @@ def make(self, structures: list[Structure]): supercell_job=reduce_supercell_size_job(structures, **self.adaptive_supercell_settings) job_list.append(supercell_job) - for structure in supercell_job.output: - job_list.append(TightDFTStaticMaker().make(structure)) - - # maybe add an output? + supercell_job=run_supercells(supercell_job.output, self.DFT_Maker ) + job_list.append(supercell_job) - return Flow(jobs=job_list, name=self.name) \ No newline at end of file + return Flow(jobs=job_list,output=supercell_job.output, name=self.name) \ No newline at end of file diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index dd1c0b19..3652e1da 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -181,6 +181,40 @@ def complete_benchmark( # this function was put here to prevent circular import return Response(replace=jobs, output=collect_output) + +@job +def run_supercells( + structures: list[Structure], + dft_maker: BaseVaspMaker = None, +) -> Flow: + """ + Run phonon displacements. + + Note, this job will replace itself with N displacement calculations, + or a single socket calculation for all displacements. + + Parameters + ---------- + displacements: Sequence + All displacements to calculate + dft_maker : .BaseVaspMaker or .ForceFieldStaticMaker or .BaseAimsMaker + A maker to use to generate dispacement calculations + """ + dft_jobs = [] + outputs: dict[str, list] = { + "uuids": [], + "dirs": [], + } + for structure in enumerate(structures): + dft_job = dft_maker.make(structure=structure) + dft_jobs.append(dft_job) + outputs["uuids"].append(dft_job.output.uuid) + outputs["dirs"].append(dft_job.output.dir_name) + + displacement_flow = Flow(dft_jobs, outputs) + return Response(replace=displacement_flow) + + @job(data=["phonon_data"]) def dft_phonopy_gen_data( structure: Structure, From 85d1eb3f39a6039fb1a42e55496b43692b6a3263 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 8 Sep 2024 09:51:18 +0200 Subject: [PATCH 014/112] replace displacement maker --- autoplex/auto/phonons/flows.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index d5697e33..8a472586 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -549,7 +549,9 @@ class SettingsTestMaker(Maker): name: str="test dft and supercell settings" adaptive_supercell_settings: dict = field(default_factory={"min_length": 15}) - DFT_Maker: BaseVaspMaker = TightDFTStaticMaker + DFT_Maker: BaseVaspMaker = field( + default_factory=TightDFTStaticMaker + ) From 7bc756349d4df99a512b515afc225c6e65ac629c Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 10 Sep 2024 11:51:40 +0200 Subject: [PATCH 015/112] Fix supercell flow --- autoplex/auto/phonons/flows.py | 13 +++++++++---- autoplex/auto/phonons/jobs.py | 28 ++++++++++++++++++++++++++++ docs/user/.jobflowremote.md.swp | Bin 0 -> 16384 bytes 3 files changed, 37 insertions(+), 4 deletions(-) create mode 100644 docs/user/.jobflowremote.md.swp diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index 8a472586..59fb6d9d 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -20,7 +20,7 @@ complete_benchmark, dft_phonopy_gen_data, dft_random_gen_data, - get_iso_atom, run_supercells, + get_iso_atom, run_supercells, generate_supercells ) from autoplex.benchmark.phonons.jobs import write_benchmark_metrics from autoplex.fitting.common.flows import MLIPFitMaker @@ -545,6 +545,10 @@ class SettingsTestMaker(Maker): """ Maker to test the DFT and supercell settings. + Please use this maker to test your queue settings for the rattled and phonon supercells. + Here, the cells are not displaced but it will nevertheless give you an impression + of the required memory and other resources as we run without symmetry considerations. + """ name: str="test dft and supercell settings" @@ -554,11 +558,12 @@ class SettingsTestMaker(Maker): ) - - def make(self, structures: list[Structure]): + def make(self, structure_list: list[Structure]): job_list=[] - supercell_job=reduce_supercell_size_job(structures, **self.adaptive_supercell_settings) + # modify to run for more than one cell + supercell_job=generate_supercells(structure_list, self.adaptive_supercell_settings) + job_list.append(supercell_job) supercell_job=run_supercells(supercell_job.output, self.DFT_Maker ) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 3652e1da..3f25b978 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -182,6 +182,34 @@ def complete_benchmark( # this function was put here to prevent circular import +@job +def generate_supercells( + structures: list[Structure], + adaptive_supercell_settings: dict, +) -> Flow: + """ + Run phonon displacements. + + Note, this job will replace itself with N displacement calculations, + or a single socket calculation for all displacements. + + Parameters + ---------- + structures : list[Structure] + adaptive_supercell_settings: dict + settings for supercells + + """ + supercells = [] + + for structure in enumerate(structures): + supercells.append(reduce_supercell_size(structure, adaptive_supercell_settings)) + + + return supercells + + + @job def run_supercells( structures: list[Structure], diff --git a/docs/user/.jobflowremote.md.swp b/docs/user/.jobflowremote.md.swp new file mode 100644 index 0000000000000000000000000000000000000000..ae047e38ce4e96713294c77734d422b957875f23 GIT binary patch literal 16384 zcmeHO%Wot{8809N5=b^mB0xN(+H9nm2{S#mcM}pzPImm*#jEw&c)bacv1V$zYi8Q+ z?wYNxws(j&Q4+xg#3P(Q;=q9e0&YMM2qEAPKtd1+B=SJwM2?7;P{Qx4>YnjCdCf zt248+4|$&tjn@^i7renO%{1;d^F^D3q2I_-smB*KM*cwPctfjQ>6^4UH#2vtEi$8q zk-X9#YN=%;MJk)cwPv9FwCUDR-Cm>)w2YOJUL3qByX9bsz>SAMW_pbWZ@YAIZgz$a zf8w6w{H{AM-FP^ZCoT~v5hxKT5hxKT5hxKT5hxM3fe|pno7hu0|GRSxKAnHQ>&WNp z`OoqE`s$JK*YfeAqS!q${+|5%eE#{%Bjfqk@}oqcM4&{VM4&{VM4&{VM4&{VM4&{V zM4&{VMBp7jK;T*Vcd_m(RPf{Ze^LMc;uvEFv;tZNH9&RHe{N^&H=u8To&!A#dIl7N zZU+7SHpVoFfxiDi#!}El(5;|9e}J*4K`qcLw=(uM&{siU0U6LEppSr_zlE`%fW8QN z60`$)0CYF#4$v{sx8Bd#H$k5Tz5G7Lz5}X*etI)wPl4_R-37W6^y+&V`y1%rH!=1v z&~HK8pbvw7gvP|Ppl3i&gA^zM-3fXDO_862eg+zWE`uHc5mql34U%_2CU5JKTLZ~c zygA_;8StTdxq^o&H!?NtVR50SRm^>r^uj*xg^}dVfr_Pjxx(A+xfd&%?jE;>HxhBg zs<zux*{F0$5qCCk#I8_ zO5VA4Vu$yX<^vfGxkv&YD=m4L;94w9s1o#%=Dh3Nm-0r~884phg+p!zIBwYEBkXt} z62pz+ds5PX(Zd+%Zpx(&3b$@OYG7jh%uyPDoux1mlaQx;Rj0VQQfV25Jr(3 zFBYitMEWvKg&xs9f#NEOM)>7RkK?gBKP!z1lfDB)29Wh?4<{UfOI+=VFiPtjue{(* z7w!+Fzh~JzBpRJB9FFu#Czh2}Y!BrXPGUy>Nc8_*iYSg$|(=F~*$Y z(20iwO+v@M)>g4=%B@{qXHVLJ)>IIaKEz8`0zVi$SsUpSskpO1kCbo8DwMMY*rXK) zv7b(a0);&3@l_bWL((KIsq@_|HBd>B^kFvAkfuUrob<+8PoY^=XEx*x5^+dm zbxv*p%B?hh(@>3p1>T{VurF(;cBS#HP)>Wn`5*2_U_t5{=d5}Ne?S0R5s{xd?d;k! z*XndY-ocw=Z9ve$5#yLNxQgXTM9`RUUl{0&7dHR+BA{9XHvJmOVg1E{6=_B2aL5V=wq#2_=k&b+YL?{2$(#OGtw} zzKD3s<(_s{z*!lIvi(4z3?WMKl zdB+-FRs>vKQa zQ`DyrQy}0b@;6Z3v1(KPLs>&;D(RbSz+k*Kk14E04H5V$b6RG6f2AV+v&mJf?m zUm{~8$4J^}jeZ~csXdV#&Ng&Q_?`%l! zZKp)mT*u~zts=HrY!KXlR0kd; z5RS_08e9gO$Z7&UUm?EYMzM@U0#pD*h81bYVDQ?60kZt$i#k&HTw#_Bj zeOurWAu-|yIy44pI8#`2`W~jad=)nwQ|(cty&E7}fvlsEt2{I+^PKIzH&< z%f}cy4*CS>OLXH1N&~u=#gEm2*0UZbZ4mJN8 z=sf7JsPR7s+6Mgvwfu{q1JFNF%l`xP66i(H^Pn$*=0N{NZU1Y~uRuQp{Qz_e=nLSR zc>gHzU;dN`ln9gvlnA^X2%rtHoR|5CfkD`_MI|zQTNAi+HRanB8z;FCBBo7%ygVri z)zMUliu-1sj(GzUM>Q&}*Qjk#bQQ2&ks0Py55+3%OLZuE7063bQT9}ZtN-8r`SP@S z&I6@DwmXtWnT|bV@stEm=1jHk$v=^GDK`*TtplKGVVKdc!b378N8s#4ssVV`2$dY*!CVMHOvTJ!!T7v#+hkAI_ z0;Bwgz7j_^v!!FWtSo1oa$lNh??m1rk?}WzFyKMA9R_H~xNE3nXla{qEHBn5e=XLh zek^TdX9H3yQqbkIl@kpiX(l$%+CYAWmIjjYI=5{~BwHA_<&|xj$-rvCn4Jju5jda^ zT7@{UT?fj{iHW?==T@Ig#rLUcM-a<9KmhGwD3C9x5rkW4^&+FQX(SRt+pf0BGYUyR zLp4B&VBWt#+Xc!xZUB;UngPmIbZrCM@30W~5v5_^9u=!CVkxtxk}mbI|LWSt`sP;a z!qz;046RlwVyKgB_oem%RBF60I>NC4hG_;PK~ih`h6DwzY$w}gE%Gi`l@YahY&T=5 z!^Bi~eGfg>HUZSe|4mk{jMIh6-0Z1JZF^?N!-z+lXfI5LnQ6n?+Id-~v`0qU4ijH! z8n9+q<0tY4HN=RvnGPX)s>ZV+n(EZq#*%GcMfB_e;Cb$P8-1Ya6BTG!WuCxCo69#> z>->qzy;vF7o~RHjy)1Eeo$ivEzg4Cxd>%qN%;wdrH8y=EX9P@K*l2BH$GJMMw9cPh z$Dfrmt&3Zgt8}&mO7B>9D^C26tp@VWrL;$ zibexAwOt|{4jM(RR!06Kq{+1AA!(9l1cX+P2sl!tt2I29nVts@pn5@<^efHTw|`ES za<0Ylvb>12hXzLGqjH1? zu#YeB*aofx_l&orKCi8q?ejIvvbJpnOkTki@Dx!lS!+eSl?{0%4Xs+yp{!b>Z>#|~ z6ycCty>OuPa Date: Tue, 10 Sep 2024 12:45:08 +0200 Subject: [PATCH 016/112] fix supercell generation --- autoplex/auto/phonons/jobs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 3f25b978..323e8703 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -203,7 +203,7 @@ def generate_supercells( supercells = [] for structure in enumerate(structures): - supercells.append(reduce_supercell_size(structure, adaptive_supercell_settings)) + supercells.append(reduce_supercell_size(structure, **adaptive_supercell_settings)) return supercells From aff71cb91dbbab1f1a6bd127ef867208a1c04823 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 10 Sep 2024 23:42:21 +0200 Subject: [PATCH 017/112] fix enumeration bug --- autoplex/auto/phonons/flows.py | 4 ++-- autoplex/auto/phonons/jobs.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index 59fb6d9d..be7db3a6 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -562,11 +562,11 @@ def make(self, structure_list: list[Structure]): job_list=[] # modify to run for more than one cell - supercell_job=generate_supercells(structure_list, self.adaptive_supercell_settings) + supercell_job = generate_supercells(structure_list, self.adaptive_supercell_settings) job_list.append(supercell_job) - supercell_job=run_supercells(supercell_job.output, self.DFT_Maker ) + supercell_job = run_supercells(supercell_job.output, self.DFT_Maker ) job_list.append(supercell_job) return Flow(jobs=job_list,output=supercell_job.output, name=self.name) \ No newline at end of file diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 323e8703..b8c68564 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -202,7 +202,7 @@ def generate_supercells( """ supercells = [] - for structure in enumerate(structures): + for structure in structures: supercells.append(reduce_supercell_size(structure, **adaptive_supercell_settings)) From b5fdaaf5208b4cc244943d6d4f3705fca01dbaed Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 11 Sep 2024 00:20:09 +0200 Subject: [PATCH 018/112] add some draft text for doc --- docs/user/flows/flows.md | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/docs/user/flows/flows.md b/docs/user/flows/flows.md index 75e1a4f4..7d2a864e 100644 --- a/docs/user/flows/flows.md +++ b/docs/user/flows/flows.md @@ -45,6 +45,11 @@ Remove all structures which you cannot treat computationally (e.g., structures with lattice parameters larger than 25 Angstrom or more than 500 atoms). Using the `MPRester` is a convenient way to draw structures from the Materials Project database using their MP-ID. +### Test DFT run times and memory requirements + +To get a rough estimate of DFT requirements for the supercells that you have chosen, you can use the `SettingsTestMaker` (or renamed version?) to test the DFT run times for an undisplaced supercell of a similar size to the ones we will use in the overall workflow. This will allow you to check whether memory requirements on your supercomputers are enough and if you might need to switch to smaller systems. + + ## Now start the workflow Let us start by importing all the necessary modules: From a02b85074d9c91de25d0e12ed55430663afe3588 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 11 Sep 2024 00:22:38 +0200 Subject: [PATCH 019/112] fix second enumerate problem --- autoplex/auto/phonons/jobs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index b8c68564..9e937f67 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -233,7 +233,7 @@ def run_supercells( "uuids": [], "dirs": [], } - for structure in enumerate(structures): + for structure in structures: dft_job = dft_maker.make(structure=structure) dft_jobs.append(dft_job) outputs["uuids"].append(dft_job.output.uuid) From c6d5258809c9a7cc06e908fecf7564afd316d13e Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 11 Sep 2024 00:57:55 +0200 Subject: [PATCH 020/112] debug test worfklow propertly --- autoplex/auto/phonons/flows.py | 2 +- autoplex/auto/phonons/jobs.py | 12 +++++++++--- start_settings.py | 26 ++++++++++++++++++++++++++ 3 files changed, 36 insertions(+), 4 deletions(-) create mode 100644 start_settings.py diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index be7db3a6..55b36e22 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -566,7 +566,7 @@ def make(self, structure_list: list[Structure]): job_list.append(supercell_job) - supercell_job = run_supercells(supercell_job.output, self.DFT_Maker ) + supercell_job = run_supercells(structure_list, supercell_job.output, self.DFT_Maker ) job_list.append(supercell_job) return Flow(jobs=job_list,output=supercell_job.output, name=self.name) \ No newline at end of file diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 9e937f67..89c97737 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -5,6 +5,8 @@ from typing import TYPE_CHECKING from jobflow import Flow, Response, job +import numpy as np +from numpy.matrixlib.defmatrix import matrix if TYPE_CHECKING: from atomate2.vasp.jobs.base import BaseVaspMaker @@ -213,6 +215,7 @@ def generate_supercells( @job def run_supercells( structures: list[Structure], + supercell_matrices: list[int], dft_maker: BaseVaspMaker = None, ) -> Flow: """ @@ -223,8 +226,8 @@ def run_supercells( Parameters ---------- - displacements: Sequence - All displacements to calculate + structures: list[Structure] + list of supercells dft_maker : .BaseVaspMaker or .ForceFieldStaticMaker or .BaseAimsMaker A maker to use to generate dispacement calculations """ @@ -233,7 +236,10 @@ def run_supercells( "uuids": [], "dirs": [], } - for structure in structures: + + + for structure, supercell_matrix in zip(structures, supercell_matrices): + structure.make_supercell(np.array(supercell_matrix).transpose()) dft_job = dft_maker.make(structure=structure) dft_jobs.append(dft_job) outputs["uuids"].append(dft_job.output.uuid) diff --git a/start_settings.py b/start_settings.py new file mode 100644 index 00000000..b8fe56b0 --- /dev/null +++ b/start_settings.py @@ -0,0 +1,26 @@ +from mp_api.client import MPRester +from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow, SettingsTestMaker +from jobflow_remote import submit_flow, set_run_config +from atomate2.vasp.powerups import update_user_incar_settings +from jobflow import run_locally +from atomate2.settings import Atomate2Settings +from atomate2.forcefields.jobs import CHGNetStaticMaker +#Atomate2Settings.VASP_INCAR_UPDATES={"NPAR": 4} + +mpr = MPRester(api_key='Z4aKTAgeEudmS0bMPkKVS3EtOnej1zah') +structure_list = [] +benchmark_structure_list = [] +mpids = ["mp-117"] +mpbenchmark =["mp-117"] +for mpid in mpids: + structure = mpr.get_structure_by_material_id(mpid) + structure_list.append(structure) +for mpbm in mpbenchmark: + bm_structure = mpr.get_structure_by_material_id(mpbm) + benchmark_structure_list.append(bm_structure) + +autoplex_flow = SettingsTestMaker(adaptive_supercell_settings={"min_length":10, "min_atoms":10}, DFT_Maker=CHGNetStaticMaker()).make( + structure_list=structure_list) + + +run_locally(autoplex_flow) \ No newline at end of file From 63bdaae7bd4662a4183630a153b5d197023ca544 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 11 Sep 2024 08:10:27 +0200 Subject: [PATCH 021/112] fix settings --- autoplex/auto/phonons/flows.py | 43 ++++++++++++++++++++++------------ autoplex/auto/phonons/jobs.py | 10 +++++--- start_settings.py | 26 -------------------- 3 files changed, 35 insertions(+), 44 deletions(-) delete mode 100644 start_settings.py diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index 55b36e22..edbdd0fb 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -539,34 +539,47 @@ def add_dft_random( return additonal_dft_random +on @dataclass class SettingsTestMaker(Maker): """ - Maker to test the DFT and supercell settings. + Maker to test the DFT and supercell settings. - Please use this maker to test your queue settings for the rattled and phonon supercells. - Here, the cells are not displaced but it will nevertheless give you an impression - of the required memory and other resources as we run without symmetry considerations. + This maker is used to test your queue settings for the rattled and phonon supercells. + Although the cells are not displaced, it provides an impression of the required memory + and other resources as the process runs without symmetry considerations. + + Parameters + ---------- + name (str): The name of the maker. Default is "test dft and supercell settings". + adaptive_supercell_settings (dict): Settings for the adaptive supercell. Default is {"min_length": 15}. + DFT_Maker (BaseVaspMaker): The DFT maker to be used. Default is TightDFTStaticMaker. """ - name: str="test dft and supercell settings" - adaptive_supercell_settings: dict = field(default_factory={"min_length": 15}) - DFT_Maker: BaseVaspMaker = field( - default_factory=TightDFTStaticMaker - ) + name: str = "test dft and supercell settings" + adaptive_supercell_settings: dict = field(default_factory=lambda: {"min_length": 15}) + DFT_Maker: BaseVaspMaker = field(default_factory=TightDFTStaticMaker) + def make(self, structure_list: list[Structure], mp_ids: list[str]): + """ + Generates and runs supercell jobs for the given list of structures. - def make(self, structure_list: list[Structure]): + Args: + structure_list (list[Structure]): List of structures to process. + mp_ids (list[str]): List of MP IDs. - job_list=[] - # modify to run for more than one cell - supercell_job = generate_supercells(structure_list, self.adaptive_supercell_settings) + Returns: + Flow: A Flow object containing the jobs and their output. + """ + job_list = [] + # Modify to run for more than one cell + supercell_job = generate_supercells(structure_list, self.adaptive_supercell_settings) job_list.append(supercell_job) - supercell_job = run_supercells(structure_list, supercell_job.output, self.DFT_Maker ) + supercell_job = run_supercells(structure_list, supercell_job.output, mp_ids, self.DFT_Maker) job_list.append(supercell_job) - return Flow(jobs=job_list,output=supercell_job.output, name=self.name) \ No newline at end of file + return Flow(jobs=job_list, output=supercell_job.output, name=self.name) \ No newline at end of file diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 89c97737..11cafaa6 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -216,18 +216,22 @@ def generate_supercells( def run_supercells( structures: list[Structure], supercell_matrices: list[int], + mp_ids: list[str], dft_maker: BaseVaspMaker = None, ) -> Flow: """ - Run phonon displacements. + Run supercell calculations. - Note, this job will replace itself with N displacement calculations, - or a single socket calculation for all displacements. + Note, this job will replace itself with supercell calculations. Parameters ---------- structures: list[Structure] list of supercells + supercell_matrices: list[int] + list of supercell matrices + mp_ids: list[str] + list of material ids dft_maker : .BaseVaspMaker or .ForceFieldStaticMaker or .BaseAimsMaker A maker to use to generate dispacement calculations """ diff --git a/start_settings.py b/start_settings.py deleted file mode 100644 index b8fe56b0..00000000 --- a/start_settings.py +++ /dev/null @@ -1,26 +0,0 @@ -from mp_api.client import MPRester -from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow, SettingsTestMaker -from jobflow_remote import submit_flow, set_run_config -from atomate2.vasp.powerups import update_user_incar_settings -from jobflow import run_locally -from atomate2.settings import Atomate2Settings -from atomate2.forcefields.jobs import CHGNetStaticMaker -#Atomate2Settings.VASP_INCAR_UPDATES={"NPAR": 4} - -mpr = MPRester(api_key='Z4aKTAgeEudmS0bMPkKVS3EtOnej1zah') -structure_list = [] -benchmark_structure_list = [] -mpids = ["mp-117"] -mpbenchmark =["mp-117"] -for mpid in mpids: - structure = mpr.get_structure_by_material_id(mpid) - structure_list.append(structure) -for mpbm in mpbenchmark: - bm_structure = mpr.get_structure_by_material_id(mpbm) - benchmark_structure_list.append(bm_structure) - -autoplex_flow = SettingsTestMaker(adaptive_supercell_settings={"min_length":10, "min_atoms":10}, DFT_Maker=CHGNetStaticMaker()).make( - structure_list=structure_list) - - -run_locally(autoplex_flow) \ No newline at end of file From ab3fad5b3c38afb43e6be6b82110b4431f2332b2 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 12 Sep 2024 08:57:52 +0200 Subject: [PATCH 022/112] fix supercell code --- autoplex/auto/phonons/flows.py | 4 ++-- autoplex/data/phonons/utils.py | 14 +++++++------- tests/auto/test_auto_flows.py | 22 ++++++++++++++++++++++ 3 files changed, 31 insertions(+), 9 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index edbdd0fb..b246a0de 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -539,10 +539,10 @@ def add_dft_random( return additonal_dft_random -on + @dataclass -class SettingsTestMaker(Maker): +class DFTSupercellSettingsMaker(Maker): """ Maker to test the DFT and supercell settings. diff --git a/autoplex/data/phonons/utils.py b/autoplex/data/phonons/utils.py index fe5a9884..0f082ff2 100644 --- a/autoplex/data/phonons/utils.py +++ b/autoplex/data/phonons/utils.py @@ -171,19 +171,19 @@ def check_supercells( if ( not (min_atoms * min_tolerance <= num_atoms <= max_atoms * max_tolerance) or ( - not fallback_min_length * min_tolerance + not (fallback_min_length * min_tolerance <= a - < max_length * max_tolerance + < max_length * max_tolerance) ) or ( - not fallback_min_length * min_tolerance + not (fallback_min_length * min_tolerance <= b - < max_length * max_tolerance + < max_length * max_tolerance) ) or ( - not fallback_min_length * min_tolerance + not (fallback_min_length * min_tolerance <= c - < max_length * max_tolerance + < max_length * max_tolerance) ) ): logger.warning("You should not include structure %s \n", name) @@ -239,7 +239,7 @@ def reduce_supercell_size( supercell matrix. """ if fallback_min_length>=min_length: - fallback_min_length = min_length - 1 + fallback_min_length = min_length -1 for minimum in range(int(min_length), int(fallback_min_length), -1): try: transformation = CubicSupercellTransformation( diff --git a/tests/auto/test_auto_flows.py b/tests/auto/test_auto_flows.py index b3f9506f..e4a92f08 100644 --- a/tests/auto/test_auto_flows.py +++ b/tests/auto/test_auto_flows.py @@ -5,6 +5,7 @@ from atomate2.common.schemas.phonons import PhononBSDOSDoc from pymatgen.core.structure import Structure from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow +from jobflow.core.job import Response os.environ["OMP_NUM_THREADS"] = "4" # export OMP_NUM_THREADS=4 os.environ["OPENBLAS_NUM_THREADS"] = "1" # export OPENBLAS_NUM_THREADS=1 @@ -982,3 +983,24 @@ def test_phonon_dft_ml_data_generation_flow( assert counter == 7 assert counter_wor == 6 # TODO testing cell_factor_sequence + + + +def test_supercell_test_runs(vasp_test_dir, clean_dir, memory_jobstore, test_dir +): + from jobflow import run_locally + from atomate2.forcefields.jobs import CHGNetStaticMaker + from autoplex.auto.phonons.flows import DFTSupercellSettingsMaker + + path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" + structure = Structure.from_file(path_to_struct) + + structure_list = [structure] + mp_ids = ["mp-22905"] + + autoplex_flow = DFTSupercellSettingsMaker(adaptive_supercell_settings={"min_length":10, "min_atoms":10}, DFT_Maker=CHGNetStaticMaker()).make( + structure_list=structure_list, mp_ids=mp_ids,) + + responses_flow=run_locally(autoplex_flow) + assert responses_flow[autoplex_flow.jobs[-1].output.uuid][1].replace[0].name == "MLFF.CHGNet static" + From 20178c6a03bd2d43243955a0bdf322d4c48e16c3 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 12 Sep 2024 21:59:29 +0200 Subject: [PATCH 023/112] add mpid --- autoplex/auto/phonons/jobs.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 11cafaa6..a5ad43bf 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -8,6 +8,8 @@ import numpy as np from numpy.matrixlib.defmatrix import matrix +from submit_test_settings import mpids + if TYPE_CHECKING: from atomate2.vasp.jobs.base import BaseVaspMaker from emmet.core.math import Matrix3D @@ -242,12 +244,13 @@ def run_supercells( } - for structure, supercell_matrix in zip(structures, supercell_matrices): + for structure, supercell_matrix, mpid in zip(structures, supercell_matrices, mpids): structure.make_supercell(np.array(supercell_matrix).transpose()) dft_job = dft_maker.make(structure=structure) dft_jobs.append(dft_job) outputs["uuids"].append(dft_job.output.uuid) outputs["dirs"].append(dft_job.output.dir_name) + outputs["mp-id"].append(mpid) displacement_flow = Flow(dft_jobs, outputs) return Response(replace=displacement_flow) From 4e20836feef25240e6372f9f7a8dd930c81ff00a Mon Sep 17 00:00:00 2001 From: JaGeo Date: Fri, 13 Sep 2024 09:54:40 +0200 Subject: [PATCH 024/112] fix workflow --- autoplex/auto/phonons/flows.py | 1 - autoplex/auto/phonons/jobs.py | 2 -- 2 files changed, 3 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index b246a0de..aa89d653 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -6,7 +6,6 @@ from typing import TYPE_CHECKING, Any from autoplex.data.phonons.flows import TightDFTStaticMaker -from autoplex.data.phonons.jobs import reduce_supercell_size_job if TYPE_CHECKING: from atomate2.common.schemas.phonons import PhononBSDOSDoc diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index a5ad43bf..23543163 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -8,8 +8,6 @@ import numpy as np from numpy.matrixlib.defmatrix import matrix -from submit_test_settings import mpids - if TYPE_CHECKING: from atomate2.vasp.jobs.base import BaseVaspMaker from emmet.core.math import Matrix3D From 600253f7e648d1cbb93966ca928248f051ce183d Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Tue, 17 Sep 2024 15:47:02 +0200 Subject: [PATCH 025/112] ignore test submission file --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index 94f44ecb..87e0bfc3 100644 --- a/.gitignore +++ b/.gitignore @@ -52,6 +52,7 @@ coverage.xml .pytest_cache/ cover/ job*/ +submit* # Translations *.mo From e4ac4671b28f31150008125a0208e5fe97eb80c8 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Tue, 17 Sep 2024 16:45:58 +0200 Subject: [PATCH 026/112] adjusting the docs --- docs/user/flows/flows.md | 38 +++++++++++++++++++++++++++++++------- 1 file changed, 31 insertions(+), 7 deletions(-) diff --git a/docs/user/flows/flows.md b/docs/user/flows/flows.md index 7d2a864e..14e2ebe0 100644 --- a/docs/user/flows/flows.md +++ b/docs/user/flows/flows.md @@ -47,18 +47,38 @@ Using the `MPRester` is a convenient way to draw structures from the Materials P ### Test DFT run times and memory requirements -To get a rough estimate of DFT requirements for the supercells that you have chosen, you can use the `SettingsTestMaker` (or renamed version?) to test the DFT run times for an undisplaced supercell of a similar size to the ones we will use in the overall workflow. This will allow you to check whether memory requirements on your supercomputers are enough and if you might need to switch to smaller systems. - - -## Now start the workflow - -Let us start by importing all the necessary modules: +To get a rough estimate of DFT requirements for the supercells that you have chosen, you can use the `DFTSupercellSettingsMaker` +to test the DFT run times for an undisplaced supercell of a similar size to the ones we will use in the overall workflow. ```python from jobflow.core.flow import Flow from mp_api.client import MPRester -from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow +from autoplex.auto.phonons.flows import DFTSupercellSettingsMaker + +mpr = MPRester(api_key='YOUR_MP_API_KEY') +structure_list = [] +benchmark_structure_list = [] +mpids = ["mp-22905"] +# you can put as many mpids as needed e.g. mpids = ["mp-22905", "mp-1185319"] for all LiCl entries in the Materials Project +mpbenchmark = ["mp-22905"] +for mpid in mpids: + structure = mpr.get_structure_by_material_id(mpid) + structure_list.append(structure) +for mpbm in mpbenchmark: + bm_structure = mpr.get_structure_by_material_id(mpbm) + benchmark_structure_list.append(bm_structure) + +dft_supercell_check_flow = DFTSupercellSettingsMaker().make( + structure_list=structure_list, mp_ids=mpids) + +dft_supercell_check_flow.name = "tutorial" +autoplex_flow = dft_supercell_check_flow ``` + +This will allow you to check whether memory requirements on your supercomputers are enough and if you might need to switch to smaller systems. + + +## Now start the workflow We will use [jobflow](https://github.com/materialsproject/jobflow) to control the execution of our jobs in form of flows and jobs. The only module we need to import from `autoplex` is the `CompleteDFTvsMLBenchmarkWorkflow`. @@ -67,6 +87,10 @@ Next, we are going to construct the workflow based on the rocksalt-type LiCl ([* Remember to replace `YOUR_MP_API_KEY` with your personal [Materials Project API key](https://next-gen.materialsproject.org/api#api-key). ```python +from jobflow.core.flow import Flow +from mp_api.client import MPRester +from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow + mpr = MPRester(api_key='YOUR_MP_API_KEY') structure_list = [] benchmark_structure_list = [] From 36162daae1fac756e575353cf23a94b0ed297ff6 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Tue, 17 Sep 2024 17:19:13 +0200 Subject: [PATCH 027/112] renamed adaptive supercell settings to supercell settings and removed supercell_matirx --- autoplex/auto/phonons/flows.py | 86 ++++++++++++++++---------------- autoplex/auto/phonons/jobs.py | 73 +++++++++++++-------------- autoplex/data/phonons/flows.py | 80 +++++++++++++++++------------ tests/auto/test_auto_flows.py | 38 +++++++------- tests/auto/test_auto_jobs.py | 2 +- tests/data/test_datagen_flows.py | 2 +- 6 files changed, 146 insertions(+), 135 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index aa89d653..3b3903e7 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -10,7 +10,6 @@ if TYPE_CHECKING: from atomate2.common.schemas.phonons import PhononBSDOSDoc from atomate2.vasp.jobs.base import BaseVaspMaker - from emmet.core.math import Matrix3D from pymatgen.core.structure import Structure from jobflow import Flow, Maker @@ -19,13 +18,14 @@ complete_benchmark, dft_phonopy_gen_data, dft_random_gen_data, - get_iso_atom, run_supercells, generate_supercells + generate_supercells, + get_iso_atom, + run_supercells, ) from autoplex.benchmark.phonons.jobs import write_benchmark_metrics from autoplex.fitting.common.flows import MLIPFitMaker -from atomate2.common.jobs.phonons import run_phonon_displacements -__all__ = ["CompleteDFTvsMLBenchmarkWorkflow", "SettingsTestMaker"] +__all__ = ["CompleteDFTvsMLBenchmarkWorkflow", "DFTSupercellSettingsMaker"] # Volker's idea: provide several default flows with different setting/setups @@ -72,8 +72,6 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): uc: bool. If True, will generate randomly distorted structures (unitcells) and add static computation jobs to the flow. - supercell_matrix: Matrix3D or None - The matrix to construct the supercell. distort_type : int. 0- volume distortion, 1- angle distortion, 2- volume and angle distortion. Default=0. volume_scale_factor_range : list[float] @@ -118,7 +116,7 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): List of SOAP delta values that are checked. n_sparse_list: list List of GAP n_sparse values that are checked. - adaptive_supercell_settings: dict + supercell_settings: dict settings for supercell generation benchmark_kwargs: dict kwargs for the benchmark flows @@ -136,7 +134,6 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): volume_custom_scale_factors: list[float] | None = None volume_scale_factor_range: list[float] | None = None rattle_std: float = 0.01 - supercell_matrix: Matrix3D | None = None distort_type: int = 0 min_distance: float = 1.5 angle_percentage_scale: float = 10 @@ -150,7 +147,7 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): atomwise_regularization_list: list | None = None soap_delta_list: list | None = None n_sparse_list: list | None = None - adaptive_supercell_settings: dict = field(default_factory={"min_length":15}) + supercell_settings: dict = field(default_factory=lambda: {"min_length": 15}) benchmark_kwargs: dict = field(default_factory=dict) def make( @@ -225,7 +222,6 @@ def make( volume_custom_scale_factors=self.volume_custom_scale_factors, volume_scale_factor_range=self.volume_scale_factor_range, rattle_std=self.rattle_std, - supercell_matrix=self.supercell_matrix, distort_type=self.distort_type, min_distance=self.min_distance, rattle_type=self.rattle_type, @@ -234,7 +230,7 @@ def make( angle_max_attempts=self.angle_max_attempts, angle_percentage_scale=self.angle_percentage_scale, w_angle=self.w_angle, - adaptive_rattled_supercell_settings=self.adaptive_supercell_settings, + supercell_settings=self.supercell_settings, ) flows.append(addDFTrand) fit_input.update({mp_id: addDFTrand.output}) @@ -244,13 +240,20 @@ def make( displacements=self.displacements, symprec=self.symprec, phonon_displacement_maker=self.phonon_displacement_maker, - adaptive_supercell_settings=self.adaptive_supercell_settings + supercell_settings=self.supercell_settings, ) flows.append(addDFTphon) fit_input.update({mp_id: addDFTphon.output}) if self.add_dft_random_struct and self.add_dft_phonon_struct: - fit_input.update({mp_id: {"rand_struc_dir": addDFTrand.output["rand_struc_dir"], - "phonon_dir": addDFTphon.output["phonon_dir"], "phonon_data" : addDFTphon.output["phonon_data"]} }) + fit_input.update( + { + mp_id: { + "rand_struc_dir": addDFTrand.output["rand_struc_dir"], + "phonon_dir": addDFTphon.output["phonon_dir"], + "phonon_data": addDFTphon.output["phonon_data"], + } + } + ) if self.add_rss_struct: raise NotImplementedError @@ -315,7 +318,7 @@ def make( symprec=self.symprec, phonon_displacement_maker=self.phonon_displacement_maker, dft_references=dft_references, - adaptive_supercell_settings=self.adaptive_supercell_settings, + supercell_settings=self.supercell_settings, **self.benchmark_kwargs, ) flows.append(complete_bm) @@ -382,7 +385,7 @@ def make( symprec=self.symprec, phonon_displacement_maker=self.phonon_displacement_maker, dft_references=dft_references, - adaptive_supercell_settings=self.adaptive_supercell_settings, + supercell_settings=self.supercell_settings, **self.benchmark_kwargs, ) flows.append(complete_bm) @@ -399,13 +402,13 @@ def make( return Flow(jobs=flows, output=collect_bm, name=self.name) + @staticmethod def add_dft_phonons( - self, structure: Structure, displacements: list[float], symprec: float, phonon_displacement_maker: BaseVaspMaker, - adaptive_supercell_settings: dict, + supercell_settings: dict, ): """Add DFT phonon runs for reference structures. @@ -422,22 +425,23 @@ def add_dft_phonons( and to handle all symmetry-related tasks in phonopy phonon_displacement_maker: BaseVaspMaker Maker used to compute the forces for a supercell. - adaptive_supercell_settings: dict + supercell_settings: dict supercell settings """ - dft_phonons= dft_phonopy_gen_data( + dft_phonons = dft_phonopy_gen_data( structure=structure, displacements=displacements, symprec=symprec, phonon_displacement_maker=phonon_displacement_maker, - adaptive_supercell_settings=adaptive_supercell_settings) - # we can also append a name? - #dft_phonons.name=self.name + supercell_settings=supercell_settings, + ) + # let's append a name + dft_phonons.name = "single-atom displaced supercells" return dft_phonons + @staticmethod def add_dft_random( - self, structure: Structure, mp_id: str, phonon_displacement_maker: BaseVaspMaker, @@ -445,7 +449,6 @@ def add_dft_random( volume_custom_scale_factors: list[float] | None = None, volume_scale_factor_range: list[float] | None = None, rattle_std: float = 0.01, - supercell_matrix: Matrix3D | None = None, distort_type: int = 0, n_structures: int = 10, min_distance: float = 1.5, @@ -455,7 +458,7 @@ def add_dft_random( rattle_seed: int = 42, rattle_mc_n_iter: int = 10, w_angle: list[float] | None = None, - adaptive_rattled_supercell_settings: dict |None =None, + supercell_settings: dict | None = None, ): """Add DFT phonon runs for randomly displaced structures. @@ -470,8 +473,6 @@ def add_dft_random( uc: bool. If True, will generate randomly distorted structures (unitcells) and add static computation jobs to the flow. - supercell_matrix: Matrix3D or None - The matrix to construct the supercell. distort_type : int. 0- volume distortion, 1- angle distortion, 2- volume and angle distortion. Default=0. n_structures : int. @@ -510,8 +511,8 @@ def add_dft_random( Number of Monte Carlo iterations. Larger number of iterations will generate larger displacements. Default=10. - adaptive_rattled_supercell_settings: dict - settings for adaptive supercells + supercell_settings: dict + settings for supercells """ additonal_dft_random = dft_random_gen_data( structure=structure, @@ -522,7 +523,6 @@ def add_dft_random( volume_custom_scale_factors=volume_custom_scale_factors, volume_scale_factor_range=volume_scale_factor_range, rattle_std=rattle_std, - supercell_matrix=supercell_matrix, distort_type=distort_type, rattle_seed=rattle_seed, rattle_mc_n_iter=rattle_mc_n_iter, @@ -531,15 +531,12 @@ def add_dft_random( angle_percentage_scale=angle_percentage_scale, w_angle=w_angle, min_distance=min_distance, - adaptive_rattled_supercell_settings=adaptive_rattled_supercell_settings, + supercell_settings=supercell_settings, ) - #additonal_dft_random.name=self.name - # remove this layer here as well + additonal_dft_random.name = "rattled supercells" return additonal_dft_random - - @dataclass class DFTSupercellSettingsMaker(Maker): """ @@ -552,33 +549,36 @@ class DFTSupercellSettingsMaker(Maker): Parameters ---------- name (str): The name of the maker. Default is "test dft and supercell settings". - adaptive_supercell_settings (dict): Settings for the adaptive supercell. Default is {"min_length": 15}. + supercell_settings (dict): Settings for the supercells. Default is {"min_length": 15}. DFT_Maker (BaseVaspMaker): The DFT maker to be used. Default is TightDFTStaticMaker. """ name: str = "test dft and supercell settings" - adaptive_supercell_settings: dict = field(default_factory=lambda: {"min_length": 15}) + supercell_settings: dict = field(default_factory=lambda: {"min_length": 15}) DFT_Maker: BaseVaspMaker = field(default_factory=TightDFTStaticMaker) def make(self, structure_list: list[Structure], mp_ids: list[str]): """ - Generates and runs supercell jobs for the given list of structures. + Generate and runs supercell jobs for the given list of structures. Args: structure_list (list[Structure]): List of structures to process. mp_ids (list[str]): List of MP IDs. - Returns: + Returns + ------- Flow: A Flow object containing the jobs and their output. """ job_list = [] # Modify to run for more than one cell - supercell_job = generate_supercells(structure_list, self.adaptive_supercell_settings) + supercell_job = generate_supercells(structure_list, self.supercell_settings) job_list.append(supercell_job) - supercell_job = run_supercells(structure_list, supercell_job.output, mp_ids, self.DFT_Maker) + supercell_job = run_supercells( + structure_list, supercell_job.output, mp_ids, self.DFT_Maker + ) job_list.append(supercell_job) - return Flow(jobs=job_list, output=supercell_job.output, name=self.name) \ No newline at end of file + return Flow(jobs=job_list, output=supercell_job.output, name=self.name) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 23543163..781daa09 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -1,16 +1,17 @@ """General AutoPLEX automation jobs.""" from __future__ import annotations +from dataclasses import field from pathlib import Path from typing import TYPE_CHECKING -from jobflow import Flow, Response, job import numpy as np -from numpy.matrixlib.defmatrix import matrix +from jobflow import Flow, Response, job if TYPE_CHECKING: + from collections.abc import Iterable + from atomate2.vasp.jobs.base import BaseVaspMaker - from emmet.core.math import Matrix3D from pymatgen.core.structure import Structure from autoplex.benchmark.phonons.flows import PhononBenchmarkMaker @@ -20,10 +21,8 @@ MLPhononMaker, RandomStructuresDataGenerator, TightDFTStaticMaker, - TightDFTStaticMakerBigSupercells, ) from autoplex.data.phonons.jobs import reduce_supercell_size -from autoplex.data.phonons.utils import update_phonon_displacement_maker @job @@ -39,9 +38,9 @@ def complete_benchmark( # this function was put here to prevent circular import symprec, phonon_displacement_maker: BaseVaspMaker, dft_references=None, + supercell_settings: dict | None = None, relax_maker_kwargs: dict | None = None, static_maker_kwargs: dict | None = None, - adaptive_supercell_settings: dict | None = None, **ml_phonon_maker_kwargs, ): """ @@ -81,8 +80,8 @@ def complete_benchmark( # this function was put here to prevent circular import Maker used to compute the forces for a supercell. dft_references: a list of DFT reference files containing the PhononBSDOCDoc object. Default None. - adaptive_phonopy_supercell_settings: bool - prevent too tight phonopy supercell settings. + supercell_settings: dict + settings for supercell generation relax_maker_kwargs: dict Keyword arguments that can be passed to the RelaxMaker. static_maker_kwargs: dict @@ -118,7 +117,7 @@ def complete_benchmark( # this function was put here to prevent circular import structure=benchmark_structure, ml_model=ml_model, potential_file=ml_potential, - adaptive_supercell_settings=adaptive_supercell_settings, + supercell_settings=supercell_settings, **ml_phonon_maker_kwargs, ) jobs.append(add_data_ml_phonon) @@ -141,7 +140,7 @@ def complete_benchmark( # this function was put here to prevent circular import displacements=[0.01], symprec=symprec, phonon_displacement_maker=phonon_displacement_maker, - adaptive_supercell_settings=adaptive_supercell_settings, + supercell_settings=supercell_settings, ) jobs.append(dft_phonons) dft_references = dft_phonons.output["phonon_data"]["001"] @@ -183,12 +182,11 @@ def complete_benchmark( # this function was put here to prevent circular import return Response(replace=jobs, output=collect_output) - @job def generate_supercells( structures: list[Structure], - adaptive_supercell_settings: dict, -) -> Flow: + supercell_settings: dict, +) -> list[Iterable]: """ Run phonon displacements. @@ -198,18 +196,14 @@ def generate_supercells( Parameters ---------- structures : list[Structure] - adaptive_supercell_settings: dict + supercell_settings: dict settings for supercells """ - supercells = [] - - for structure in structures: - supercells.append(reduce_supercell_size(structure, **adaptive_supercell_settings)) - - - return supercells - + return [ + reduce_supercell_size(structure, **supercell_settings) + for structure in structures + ] @job @@ -235,20 +229,23 @@ def run_supercells( dft_maker : .BaseVaspMaker or .ForceFieldStaticMaker or .BaseAimsMaker A maker to use to generate dispacement calculations """ + if dft_maker is None: + dft_maker = field(default_factory=TightDFTStaticMaker) dft_jobs = [] outputs: dict[str, list] = { "uuids": [], "dirs": [], } - - for structure, supercell_matrix, mpid in zip(structures, supercell_matrices, mpids): + for structure, supercell_matrix, mp_id in zip( + structures, supercell_matrices, mp_ids + ): structure.make_supercell(np.array(supercell_matrix).transpose()) dft_job = dft_maker.make(structure=structure) dft_jobs.append(dft_job) outputs["uuids"].append(dft_job.output.uuid) outputs["dirs"].append(dft_job.output.dir_name) - outputs["mp-id"].append(mpid) + outputs["mp-id"].append(mp_id) displacement_flow = Flow(dft_jobs, outputs) return Response(replace=displacement_flow) @@ -260,7 +257,7 @@ def dft_phonopy_gen_data( displacements, symprec, phonon_displacement_maker, - adaptive_supercell_settings, + supercell_settings, ): """ Job to generate DFT reference database using phonopy to be used for fitting ML potentials. @@ -278,13 +275,13 @@ def dft_phonopy_gen_data( reduction of symmetry to find the primitive/conventional cell (use_primitive_standard_structure, use_conventional_standard_structure) and to handle all symmetry-related tasks in phonopy. - adaptive_supercell_settings: + supercell_settings: settings for supercell generation """ jobs = [] dft_phonons_output = {} dft_phonons_dir_output = [] - supercell_matrix = reduce_supercell_size(structure, **adaptive_supercell_settings) + supercell_matrix = reduce_supercell_size(structure, **supercell_settings) if phonon_displacement_maker is None: phonon_displacement_maker = TightDFTStaticMaker(name="dft phonon static") @@ -302,7 +299,11 @@ def dft_phonopy_gen_data( ] = dft_phonons.output dft_phonons_dir_output.append(dft_phonons.output.jobdirs.displacements_job_dirs) - flow = Flow(jobs, {"phonon_dir": dft_phonons_dir_output, "phonon_data": dft_phonons_output}, name="dft_phononpy_gen_data") + flow = Flow( + jobs, + {"phonon_dir": dft_phonons_dir_output, "phonon_data": dft_phonons_output}, + name="dft_phononpy_gen_data", + ) return Response(replace=flow) @@ -315,7 +316,6 @@ def dft_random_gen_data( volume_custom_scale_factors: list[float] | None = None, volume_scale_factor_range: list[float] | None = None, rattle_std: float = 0.01, - supercell_matrix: Matrix3D | None = None, distort_type: int = 0, n_structures: int = 10, min_distance: float = 1.5, @@ -325,7 +325,7 @@ def dft_random_gen_data( rattle_seed: int = 42, rattle_mc_n_iter: int = 10, w_angle: list[float] | None = None, - adaptive_rattled_supercell_settings: dict | None = None, + supercell_settings: dict | None = None, ): """ Job to generate random structured DFT reference database to be used for fitting ML potentials. @@ -341,8 +341,6 @@ def dft_random_gen_data( uc: bool. If True, will generate randomly distorted structures (unitcells) and add static computation jobs to the flow. - supercell_matrix: Matrix3D or None - The matrix to construct the supercell. distort_type : int. 0- volume distortion, 1- angle distortion, 2- volume and angle distortion. Default=0. distort_type : int. @@ -383,15 +381,15 @@ def dft_random_gen_data( Number of Monte Carlo iterations. Larger number of iterations will generate larger displacements. Default=10. - adaptive_rattled_supercell_settings: dict - prevent too big rattled supercells + supercell_settings: dict + settings for supercells """ jobs = [] if phonon_displacement_maker is None: phonon_displacement_maker = TightDFTStaticMaker(name="dft rattle static") - #TODO: decide if we should remove the additional response here as well + # TODO: decide if we should remove the additional response here as well # looks like only the output is changing random_datagen = RandomStructuresDataGenerator( name="RandomDataGen", @@ -407,11 +405,10 @@ def dft_random_gen_data( angle_percentage_scale=angle_percentage_scale, rattle_mc_n_iter=rattle_mc_n_iter, w_angle=w_angle, - adaptive_rattled_supercell_settings=adaptive_rattled_supercell_settings, + supercell_settings=supercell_settings, ).make( structure=structure, mp_id=mp_id, - supercell_matrix=supercell_matrix, volume_custom_scale_factors=volume_custom_scale_factors, volume_scale_factor_range=volume_scale_factor_range, ) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index 2ed1e07a..f92d34f0 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -8,7 +8,6 @@ if TYPE_CHECKING: from atomate2.vasp.jobs.base import BaseVaspMaker from atomate2.vasp.sets.base import VaspInputGenerator - from emmet.core.math import Matrix3D from pymatgen.core.structure import Species, Structure from atomate2.common.jobs.phonons import run_phonon_displacements from atomate2.forcefields.flows.phonons import PhononMaker as FFPhononMaker @@ -34,8 +33,10 @@ from autoplex.data.common.jobs import generate_randomized_structures from autoplex.data.phonons.jobs import reduce_supercell_size_job -from autoplex.data.phonons.utils import reduce_supercell_size -from autoplex.data.phonons.utils import ml_phonon_maker_preparation +from autoplex.data.phonons.utils import ( + ml_phonon_maker_preparation, + reduce_supercell_size, +) __all__ = [ "DFTPhononMaker", @@ -268,10 +269,13 @@ class DFTPhononMaker(PhononMaker): default_factory=lambda: DoubleRelaxMaker.from_relax_maker( TightRelaxMaker( input_set_generator=TightRelaxSetGenerator( - user_incar_settings= - {"ISPIN": 1, "LAECHG": False, "ISMEAR": 0, - # to be removed - "NPAR":4} + user_incar_settings={ + "ISPIN": 1, + "LAECHG": False, + "ISMEAR": 0, + # to be removed + "NPAR": 4, + } ) ) ), @@ -280,10 +284,13 @@ class DFTPhononMaker(PhononMaker): default_factory=lambda: StaticMaker( input_set_generator=StaticSetGenerator( auto_ispin=False, - user_incar_settings={"ISPIN": 1, "LAECHG": False, "ISMEAR": 0, - # to be removed - "NPAR": 4 - }, + user_incar_settings={ + "ISPIN": 1, + "LAECHG": False, + "ISMEAR": 0, + # to be removed + "NPAR": 4, + }, ) ) ) @@ -421,7 +428,7 @@ def make_from_ml_model( potential_file, ml_model: str = "GAP", calculator_kwargs: dict | None = None, - adaptive_supercell_settings: dict|None=None, + supercell_settings: dict | None = None, **make_kwargs, ): """ @@ -440,7 +447,7 @@ def make_from_ml_model( Train, test and MLIP files (+ suffixes "", "_wo_sigma", "_phonon", "_rand_struc"). calculator_kwargs : Keyword arguments for the ASE Calculator. - adaptive_supercell_settings: + supercell_settings: dict with supercell settings. make_kwargs : Keyword arguments for the PhononMaker. @@ -450,6 +457,8 @@ def make_from_ml_model( PhononMaker jobs. """ + if supercell_settings is None: + supercell_settings = field(default_factory=lambda: {"min_length": 15}) if ml_model == "GAP": if calculator_kwargs is None: calculator_kwargs = { @@ -536,8 +545,12 @@ def make_from_ml_model( self.phonon_displacement_maker, self.static_energy_maker, ) = ml_prep - supercell_matrix=reduce_supercell_size(structure=structure, **adaptive_supercell_settings) - flow = self.make(structure=structure, supercell_matrix=supercell_matrix, **make_kwargs) + supercell_matrix = reduce_supercell_size( + structure=structure, **supercell_settings + ) + flow = self.make( + structure=structure, supercell_matrix=supercell_matrix, **make_kwargs + ) return Response(replace=flow, output=flow.output) @@ -579,7 +592,7 @@ class IsoAtomStaticMaker(StaticMaker): "LAECHG": False, "ISMEAR": 0, # to be removed - "NPAR": 4 + "NPAR": 4, }, ) ) @@ -640,7 +653,7 @@ class RandomStructuresDataGenerator(Maker): Number of Monte Carlo iterations. Larger number of iterations will generate larger displacements. Default=10. - adaptive_rattled_supercell_settings: dict + supercell_settings: dict settings for supercells """ @@ -651,9 +664,13 @@ class RandomStructuresDataGenerator(Maker): bulk_relax_maker: BaseVaspMaker = field( default_factory=lambda: TightRelaxMaker( input_set_generator=TightRelaxSetGenerator( - user_incar_settings={"ISPIN": 1, "LAECHG": False, "ISMEAR": 0, - # to be removed - "NPAR": 4} + user_incar_settings={ + "ISPIN": 1, + "LAECHG": False, + "ISMEAR": 0, + # to be removed + "NPAR": 4, + } ) ) ) @@ -669,13 +686,12 @@ class RandomStructuresDataGenerator(Maker): rattle_seed: int = 42 rattle_mc_n_iter: int = 10 w_angle: list[float] | None = None - adaptive_rattled_supercell_settings: dict | None = field(default_factory=lambda: {"min_length": 15}) + supercell_settings: dict | None = field(default_factory=lambda: {"min_length": 15}) def make( self, structure: Structure, mp_id: str, - supercell_matrix: Matrix3D | None = None, volume_custom_scale_factors: list[float] | None = None, volume_scale_factor_range: list[float] | None = None, ): @@ -688,8 +704,6 @@ def make( Pymatgen structures drawn from the Materials Project. mp_id: str Materials Project IDs - supercell_matrix: Matrix3D. - Matrix for obtaining the supercell volume_scale_factor_range : list[float] [min, max] of volume scale factors. e.g. [0.90, 1.10] will distort volume +-10%. @@ -697,6 +711,8 @@ def make( Specify explicit scale factors (if range is not specified). If None, will default to [0.90, 0.95, 0.98, 0.99, 1.01, 1.02, 1.05, 1.10]. """ + if self.supercell_settings is None: + self.supercell_settings = field(default_factory=lambda: {"min_length": 15}) jobs = [] # initializing empty job list outputs = [] @@ -704,15 +720,14 @@ def make( jobs.append(relaxed) structure = relaxed.output.structure - supercell_matrix_job = reduce_supercell_size_job( structure=structure, - min_length=self.adaptive_rattled_supercell_settings.get("min_length",12), - max_length=self.adaptive_rattled_supercell_settings.get("max_length",25), - fallback_min_length=self.adaptive_rattled_supercell_settings.get("fallback_min_length",10), - max_atoms=self.adaptive_rattled_supercell_settings.get("max_atoms",500), - min_atoms=self.adaptive_rattled_supercell_settings.get("min_atoms",50), - step_size=self.adaptive_rattled_supercell_settings.get("step_size",1.0), + min_length=self.supercell_settings.get("min_length", 12), + max_length=self.supercell_settings.get("max_length", 25), + fallback_min_length=self.supercell_settings.get("fallback_min_length", 10), + max_atoms=self.supercell_settings.get("max_atoms", 500), + min_atoms=self.supercell_settings.get("min_atoms", 50), + step_size=self.supercell_settings.get("step_size", 1.0), ) jobs.append(supercell_matrix_job) supercell_matrix = supercell_matrix_job.output @@ -762,7 +777,6 @@ def make( rattle_seed=self.rattle_seed, rattle_mc_n_iter=self.rattle_mc_n_iter, w_angle=self.w_angle, - adaptive_rattled_supercell_settings=False, ) jobs.append(random_rattle) vasp_random_displacement_calcs = run_phonon_displacements( @@ -823,7 +837,7 @@ def make(self, all_species: list[Species]): ), # we should likely remove all handlers here as well # large sigma handler is especially problematic - run_vasp_kwargs={"handlers": ()} + run_vasp_kwargs={"handlers": ()}, ).make(iso_atom) jobs.append(isoatom_calcs) diff --git a/tests/auto/test_auto_flows.py b/tests/auto/test_auto_flows.py index e4a92f08..cf2d0f33 100644 --- a/tests/auto/test_auto_flows.py +++ b/tests/auto/test_auto_flows.py @@ -153,7 +153,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_gap( complete_workflow = CompleteDFTvsMLBenchmarkWorkflow( symprec=1e-2, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], - adaptive_supercell_settings={"min_length":8, "min_atoms":20} ).make( + supercell_settings={"min_length":8, "min_atoms":20} ).make( structure_list=[structure], mp_ids=["test"], benchmark_mp_ids=["mp-22905"], @@ -190,7 +190,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_m3gnet( complete_workflow_m3gnet = CompleteDFTvsMLBenchmarkWorkflow( ml_models=["M3GNET"], - symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make( structure_list=[structure], @@ -240,7 +240,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_mace( complete_workflow_mace = CompleteDFTvsMLBenchmarkWorkflow( ml_models=["MACE"], - symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], benchmark_kwargs={"calculator_kwargs": {"device": "cpu"}} ).make( @@ -295,7 +295,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_nequip( complete_workflow_nequip = CompleteDFTvsMLBenchmarkWorkflow( ml_models=["NEQUIP"], - symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], benchmark_kwargs={"calculator_kwargs": {"device": "cpu"}} ).make( @@ -348,7 +348,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_two_mpids( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_two_mpid = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + complete_workflow_two_mpid = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make( structure_list=[structure, structure], @@ -463,7 +463,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_hploop( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_hploop = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + complete_workflow_hploop = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], hyper_para_loop=True, atomwise_regularization_list=[0.01], @@ -503,7 +503,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regulaization_hploop( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_sigma_hploop = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + complete_workflow_sigma_hploop = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], hyper_para_loop=True, @@ -549,7 +549,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_sigma = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + complete_workflow_sigma = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make( structure_list=[structure], @@ -590,7 +590,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_sep = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + complete_workflow_sep = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make( structure_list=[structure], @@ -630,7 +630,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop_three_ path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_sep_3 = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + complete_workflow_sep_3 = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], hyper_para_loop=True, atomwise_regularization_list=[0.01], @@ -676,7 +676,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_sep = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + complete_workflow_sep = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], hyper_para_loop=True, atomwise_regularization_list=[0.01], n_sparse_list=[3000, 5000], soap_delta_list=[1.0], ).make( @@ -732,7 +732,7 @@ def test_add_data_to_dataset_workflow( add_data_workflow = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, - adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, + supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], ).make( @@ -783,7 +783,7 @@ def test_add_data_workflow_with_dft_reference( add_data_workflow_with_dft_reference = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, - adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, + supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], add_dft_phonon_struct=False, volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], @@ -832,7 +832,7 @@ def test_add_data_workflow_add_phonon_false( add_data_workflow_add_phonon_false = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, - adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, + supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], add_dft_phonon_struct=False, volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], @@ -868,7 +868,7 @@ def test_add_data_workflow_add_random_false( add_data_workflow_add_random_false = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, - adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, + supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], add_dft_random_struct=False, volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], @@ -904,7 +904,7 @@ def test_add_data_workflow_with_same_mpid( add_data_workflow_with_same_mpid = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, - adaptive_supercell_settings={"min_length": 8, "min_atoms":20}, + supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], ).make( @@ -934,7 +934,7 @@ def test_phonon_dft_ml_data_generation_flow( mp_ids = ["mp-22905"] flow_data_generation = CompleteDFTvsMLBenchmarkWorkflow( - n_structures=3, adaptive_supercell_settings={"min_length": 10, "min_atoms":20}, symprec=1e-2, volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], + n_structures=3, supercell_settings={"min_length": 10, "min_atoms":20}, symprec=1e-2, volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make(structure_list=structure_list, mp_ids=mp_ids, benchmark_structures=structure_list, @@ -946,7 +946,7 @@ def test_phonon_dft_ml_data_generation_flow( ) flow_data_generation_without_rattled_structures = CompleteDFTvsMLBenchmarkWorkflow( - n_structures=3, adaptive_supercell_settings={"min_length": 10, "min_atoms":20}, symprec=1e-2, add_dft_random_struct=False, + n_structures=3, supercell_settings={"min_length": 10, "min_atoms":20}, symprec=1e-2, add_dft_random_struct=False, volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make(structure_list=structure_list, mp_ids=mp_ids, @@ -998,7 +998,7 @@ def test_supercell_test_runs(vasp_test_dir, clean_dir, memory_jobstore, test_dir structure_list = [structure] mp_ids = ["mp-22905"] - autoplex_flow = DFTSupercellSettingsMaker(adaptive_supercell_settings={"min_length":10, "min_atoms":10}, DFT_Maker=CHGNetStaticMaker()).make( + autoplex_flow = DFTSupercellSettingsMaker(supercell_settings={"min_length":10, "min_atoms":10}, DFT_Maker=CHGNetStaticMaker()).make( structure_list=structure_list, mp_ids=mp_ids,) responses_flow=run_locally(autoplex_flow) diff --git a/tests/auto/test_auto_jobs.py b/tests/auto/test_auto_jobs.py index 5cf94202..4a83ea56 100644 --- a/tests/auto/test_auto_jobs.py +++ b/tests/auto/test_auto_jobs.py @@ -117,7 +117,7 @@ def test_get_iso_atom(vasp_test_dir, mock_vasp, clean_dir, memory_jobstore): def test_dft_task_doc(vasp_test_dir, mock_vasp, test_dir, memory_jobstore, clean_dir): path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - dft_phonon_workflow = dft_phonopy_gen_data(structure=structure, displacements=[0.01], symprec=0.1, phonon_displacement_maker=TightDFTStaticMaker(), adaptive_supercell_settings={"min_length":10, "min_atoms":20}) + dft_phonon_workflow = dft_phonopy_gen_data(structure=structure, displacements=[0.01], symprec=0.1, phonon_displacement_maker=TightDFTStaticMaker(), supercell_settings={"min_length":10, "min_atoms":20}) ref_paths = { "tight relax 1": "dft_ml_data_generation/tight_relax_1/", diff --git a/tests/data/test_datagen_flows.py b/tests/data/test_datagen_flows.py index 2052b8e2..552e01a3 100644 --- a/tests/data/test_datagen_flows.py +++ b/tests/data/test_datagen_flows.py @@ -31,7 +31,7 @@ def test_ml_phonon_maker(test_dir, clean_dir, memory_jobstore): static_energy_maker=GAPStaticMaker(), ).make_from_ml_model( - structure=structure, potential_file=potential_file, adaptive_supercell_settings={"min_length":20} + structure=structure, potential_file=potential_file, supercell_settings={"min_length":20} ) responses = run_locally( From a1f9de44cb916694f66c8392d98475c023ef175d Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Tue, 17 Sep 2024 17:28:01 +0200 Subject: [PATCH 028/112] changed type hint --- autoplex/auto/phonons/jobs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 781daa09..314ba7bf 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -212,7 +212,7 @@ def run_supercells( supercell_matrices: list[int], mp_ids: list[str], dft_maker: BaseVaspMaker = None, -) -> Flow: +) -> Response: """ Run supercell calculations. From 8e491428122e3fecf14d1b40a8168635411f8283 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Tue, 17 Sep 2024 18:13:53 +0200 Subject: [PATCH 029/112] remove all TightDFTStaticMakerBigSupercells references and instances --- autoplex/data/phonons/flows.py | 59 --------------------- docs/user/generation/data.md | 3 +- tests/auto/test_auto_flows.py | 80 ---------------------------- tests/data/test_datagen_utils.py | 90 -------------------------------- 4 files changed, 1 insertion(+), 231 deletions(-) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index f92d34f0..c1c634ee 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -45,7 +45,6 @@ "IsoAtomStaticMaker", "RandomStructuresDataGenerator", "TightDFTStaticMaker", - "TightDFTStaticMakerBigSupercells", ] @@ -109,64 +108,6 @@ class TightDFTStaticMaker(PhononDisplacementMaker): ) -@dataclass -class TightDFTStaticMakerBigSupercells(PhononDisplacementMaker): - """Adapted phonon displacement maker for static calculation for big supercells. - - The input set used is same as PhononDisplacementMaker. - Only difference is Spin polarization is switched off and Gaussian smearing is used - - Parameters - ---------- - name : str - The job name. - input_set_generator : .VaspInputGenerator - A generator used to make the input set. - write_input_set_kwargs : dict - Keyword arguments that will get passed to :obj:`.write_vasp_input_set`. - copy_vasp_kwargs : dict - Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`. - run_vasp_kwargs : dict - Keyword arguments that will get passed to :obj:`.run_vasp`. - task_document_kwargs : dict - Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`. - stop_children_kwargs : dict - Keyword arguments that will get passed to :obj:`.should_stop_children`. - write_additional_data : dict - Additional data to write to the current directory. Given as a dict of - {filename: data}. Note that if using FireWorks, dictionary keys cannot contain - the "." character which is typically used to denote file extensions. To avoid - this, use the ":" character, which will automatically be converted to ".". E.g. - ``{"my_file:txt": "contents of the file"}``. - """ - - name: str = "dft phonon static big supercell" - run_vasp_kwargs: dict = field(default_factory=lambda: {"handlers": ()}) - - input_set_generator: VaspInputGenerator = field( - default_factory=lambda: StaticSetGenerator( - user_kpoints_settings={"reciprocal_density": 500}, - user_incar_settings={ - "IBRION": -1, - "ISPIN": 1, - "ISMEAR": 0, - "ISIF": 3, - "ENCUT": 700, - "EDIFF": 1e-7, - "LAECHG": False, - "LREAL": False, - "ALGO": "Normal", - "NSW": 0, - "LCHARG": False, - "SIGMA": 0.05, - "ISYM": 0, - "SYMPREC": 1e-9, - }, - auto_ispin=False, - ) - ) - - @dataclass class DFTPhononMaker(PhononMaker): """ diff --git a/docs/user/generation/data.md b/docs/user/generation/data.md index 366b1702..e2538cfd 100644 --- a/docs/user/generation/data.md +++ b/docs/user/generation/data.md @@ -100,8 +100,7 @@ that can be used to construct customized randomized structures workflows. ## VASP settings -For the single-atom displaced as well as the randomized structures the [TightDFTStaticMaker](#autoplex.data.phonons.flows.TightDFTStaticMaker) (for huge single-atom -displaced supercells with lattice parameters > 18 Å the [TightDFTStaticMakerBigSupercells](#autoplex.data.phonons.flows.TightDFTStaticMakerBigSupercells)) is used to set up the +For the single-atom displaced as well as the randomized structures the [TightDFTStaticMaker](#autoplex.data.phonons.flows.TightDFTStaticMaker) is used to set up the VASP calculation input and settings. PBEsol is the default GGA functional. The `TightDFTStaticMaker` settings can be overridden by diff --git a/tests/auto/test_auto_flows.py b/tests/auto/test_auto_flows.py index cf2d0f33..a3110d06 100644 --- a/tests/auto/test_auto_flows.py +++ b/tests/auto/test_auto_flows.py @@ -375,86 +375,6 @@ def test_complete_dft_vs_ml_benchmark_workflow_two_mpids( 0.7126017685370398, abs=0.5 ) - -# def test_complete_dft_vs_ml_benchmark_workflow_two_mpids_big_supercell( -# vasp_test_dir, mock_vasp, test_dir, memory_jobstore, clean_dir -# ): # this unit test checks that the phonon_displacement_maker of phonopy and rattled jobs don't override each other -# from jobflow import run_locally -# -# ref_paths_big_sc = { -# "tight relax": "dft_ml_data_generation/tight_relax_1/", -# "tight relax 1": "dft_ml_data_generation/tight_relax_1/", -# "tight relax 2": "dft_ml_data_generation/tight_relax_2/", -# "static": "dft_ml_data_generation/static/", -# "Cl-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", -# "Li-statisoatom": "Li_iso_atoms/Li-statisoatom/", -# "dft phonon static big supercell 1/2": "dft_ml_data_generation/phonon_static_1/", -# "dft phonon static big supercell 2/2": "dft_ml_data_generation/phonon_static_2/", -# "dft rattle static 1/4": "dft_ml_data_generation/rand_static_1/", -# "dft rattle static 2/4": "dft_ml_data_generation/rand_static_4/", -# "dft rattle static 3/4": "dft_ml_data_generation/rand_static_7/", -# "dft rattle static 4/4": "dft_ml_data_generation/rand_static_10/", -# } -# -# fake_run_vasp_kwargs_big_sc = { -# "tight relax": {"incar_settings": ["NSW", "ISMEAR"]}, -# "tight relax 1": {"incar_settings": ["NSW", "ISMEAR"]}, -# "tight relax 2": {"incar_settings": ["NSW", "ISMEAR"]}, -# "dft phonon static big supercell 1/2": {"incar_settings": ["NSW", "ISMEAR"]}, -# "dft phonon static big supercell 2/2": {"incar_settings": ["NSW", "ISMEAR"]}, -# -# "dft rattle static 1/4": { -# "incar_settings": ["NSW", "ISMEAR"], -# "check_inputs": ["incar", "potcar"], -# }, -# "dft rattle static 2/4": { -# "incar_settings": ["NSW", "ISMEAR"], -# "check_inputs": ["incar", "potcar"], -# }, -# "dft rattle static 3/4": { -# "incar_settings": ["NSW", "ISMEAR"], -# "check_inputs": ["incar", "potcar"], -# }, -# "dft rattle static 4/4": { -# "incar_settings": ["NSW", "ISMEAR"], -# "check_inputs": ["incar", "potcar"], -# }, -# } -# -# path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" -# structure = Structure.from_file(path_to_struct) -# -# complete_workflow_big_sc = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, min_length=20, displacements=[0.01], -# volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], -# ).make( -# structure_list=[structure, structure], -# mp_ids=["test", "test2"], -# benchmark_mp_ids=["mp-22905"], -# benchmark_structures=[structure], -# preprocessing_data=True, -# ) -# -# # automatically use fake VASP and write POTCAR.spec during the test -# mock_vasp(ref_paths_big_sc, fake_run_vasp_kwargs_big_sc) -# -# # run the flow or job and ensure that it finished running successfully -# responses = run_locally( -# complete_workflow_big_sc, -# create_folders=True, -# ensure_success=False, -# # We just want to check the correct order and name of jobs -# # and that the phonon_displacement_maker is not overwritten. -# # Therefore, we set `ensure_success=False`. -# store=memory_jobstore, -# ) -# -# assert str(responses).count("dft rattle static") == 16 -# # 8 x job name + 8 x task label -# # (4 dft rattle static for each mpid) -# assert str(responses).count("dft phonon static big supercell") == 4 -# # has no task label -# - def test_complete_dft_vs_ml_benchmark_workflow_with_hploop( vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4, fake_run_vasp_kwargs4, clean_dir ): diff --git a/tests/data/test_datagen_utils.py b/tests/data/test_datagen_utils.py index 8f3dc4a7..ed1a5772 100644 --- a/tests/data/test_datagen_utils.py +++ b/tests/data/test_datagen_utils.py @@ -256,93 +256,3 @@ def test_filter_outliers(test_dir, clean_dir): os.remove(os.path.join(os.getcwd(), file_name)) os.chdir(parent_dir) - - -def test_update_phonon_displacement_maker(memory_jobstore, mp_1203790, clean_dir): - from atomate2.vasp.sets.core import StaticSetGenerator - from autoplex.data.phonons.flows import TightDFTStaticMakerBigSupercells - - lattice_avg = sum(mp_1203790.lattice.abc) / 3 - - update = update_phonon_displacement_maker(lattice_avg, TightDFTStaticMakerBigSupercells()) - - expected = TightDFTStaticMakerBigSupercells( - name='dft phonon static big supercell', - input_set_generator=StaticSetGenerator( - user_incar_settings={ - 'IBRION': -1, - 'ISPIN': 1, - 'ISMEAR': 0, - 'ISIF': 3, - 'ENCUT': 700, - 'EDIFF': 1e-07, - 'LAECHG': False, - 'LREAL': False, - 'ALGO': 'Normal', - 'NSW': 0, - 'LCHARG': False, - 'SIGMA': 0.05, - 'ISYM': 0, - 'SYMPREC': 1e-09}, - user_kpoints_settings={'reciprocal_density': 155}, # this is the update we are checking for - user_potcar_settings={}, - user_potcar_functional=None, - auto_ismear=True, - auto_ispin=False, - auto_lreal=False, - auto_kspacing=False, - auto_metal_kpoints=True, - constrain_total_magmom=False, - validate_magmom=True, - use_structure_charge=False, - sort_structure=True, - force_gamma=True, - vdw=None, - config_dict={ - 'INCAR': {'ALGO': 'Fast', 'EDIFF': 1e-05, 'EDIFFG': -0.02, 'ENAUG': 1360, 'ENCUT': 680, 'IBRION': 2, - 'ISIF': 3, 'ISMEAR': 0, 'ISPIN': 2, 'LAECHG': True, 'LASPH': True, 'LCHARG': True, - 'LELF': False, 'LMIXTAU': True, 'LORBIT': 11, 'LREAL': False, 'LVTOT': True, 'LWAVE': False, - 'NELM': 200, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05, - 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, - 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, - 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, - 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, - 'Yb3+': 1}, 'GGA': 'PS', 'LDAU': True, - 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, - 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, - 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, - 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, - 'LDAUTYPE': 2, 'LDAUU': { - 'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, - 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, - 'LDAUPRINT': 1}, - 'KPOINTS': {'reciprocal_density': 64, - 'reciprocal_density_metal': 200}, - 'PARENT': 'VASPIncarBase', - 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Am': 'Am', 'Ar': 'Ar', 'As': 'As', 'At': 'At', - 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be', 'Bi': 'Bi_d', 'Br': 'Br', 'C': 'C', - 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cf': 'Cf', 'Cl': 'Cl', 'Cm': 'Cm', 'Co': 'Co', - 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu_2', 'F': 'F', - 'Fe': 'Fe', 'Fr': 'Fr_sv', 'Ga': 'Ga_d', 'Gd': 'Gd_3', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', - 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', - 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg', 'Mn': 'Mn_pv', - 'Mo': 'Mo_sv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_sv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni', - 'Np': 'Np', 'O': 'O', 'Os': 'Os', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', - 'Pm': 'Pm_3', 'Po': 'Po_d', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Ra': 'Ra_sv', - 'Rb': 'Rb_sv', 'Re': 'Re', 'Rh': 'Rh_pv', 'Rn': 'Rn', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', - 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', - 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_sv', - 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_sv', 'W': 'W_sv', 'Xe': 'Xe', 'Y': 'Y_sv', - 'Yb': 'Yb_3', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, - 'POTCAR_FUNCTIONAL': 'PBE_54', }, - inherit_incar=False, - lepsilon=False, - lcalcpol=False), - write_input_set_kwargs={}, - copy_vasp_kwargs={}, - run_vasp_kwargs={'handlers': ()}, - task_document_kwargs={}, - stop_children_kwargs={}, - write_additional_data={} - ) - assert update == expected From b2040c7e812529e1a12cc54e75f5c1b066ad729f Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Wed, 18 Sep 2024 14:11:45 +0200 Subject: [PATCH 030/112] adding preprocessing_data=True to the documentation to make sure users dont forget it --- docs/user/benchmark/benchmark.md | 2 +- docs/user/fitting/fitting.md | 2 +- docs/user/flows/flows.md | 9 ++++----- docs/user/generation/data.md | 2 +- 4 files changed, 7 insertions(+), 8 deletions(-) diff --git a/docs/user/benchmark/benchmark.md b/docs/user/benchmark/benchmark.md index e8c8387a..af8d4ef6 100644 --- a/docs/user/benchmark/benchmark.md +++ b/docs/user/benchmark/benchmark.md @@ -31,7 +31,7 @@ for mpbm in mpbenchmark: benchmark_structure_list.append(bm_structure) complete_flow = CompleteDFTvsMLBenchmarkWorkflow().make( - structure_list=structure_list, mp_ids=mpids, + structure_list=structure_list, mp_ids=mpids, preprocessing_data=True, benchmark_structures=benchmark_structure_list, benchmark_mp_ids=mpbenchmark, dft_references=[dft_reference]) ``` diff --git a/docs/user/fitting/fitting.md b/docs/user/fitting/fitting.md index c841e2f5..fbe5609c 100644 --- a/docs/user/fitting/fitting.md +++ b/docs/user/fitting/fitting.md @@ -24,7 +24,7 @@ or adjust the number of processes `num_processes_fit`. ```python complete_flow = CompleteDFTvsMLBenchmarkWorkflow( ml_models=["GAP", "MACE"], ..., -).make(..., +).make(..., preprocessing_data=True, f_max=40.0, fit_kwargs={ "split_ratio": 0.4, diff --git a/docs/user/flows/flows.md b/docs/user/flows/flows.md index 14e2ebe0..979988eb 100644 --- a/docs/user/flows/flows.md +++ b/docs/user/flows/flows.md @@ -105,10 +105,9 @@ for mpbm in mpbenchmark: benchmark_structure_list.append(bm_structure) complete_flow = CompleteDFTvsMLBenchmarkWorkflow().make( - structure_list=structure_list, mp_ids=mpids, + structure_list=structure_list, mp_ids=mpids, preprocessing_data=True, benchmark_structures=benchmark_structure_list, benchmark_mp_ids=mpbenchmark) - complete_flow.name = "tutorial" autoplex_flow = complete_flow ``` @@ -176,7 +175,7 @@ from jobflow.utils.graph import to_mermaid ... -autoplex_flow = Flow(...) +autoplex_flow = ... graph_source = to_mermaid(autoplex_flow, show_flow_boxes=True) print(graph_source) # show mermaid graph @@ -202,7 +201,7 @@ from jobflow.managers.fireworks import flow_to_workflow ... -autoplex_flow = Flow(...) +autoplex_flow = ... wf = flow_to_workflow(autoplex_flow) @@ -217,7 +216,7 @@ from jobflow_remote import submit_flow, set_run_config ... -autoplex_flow = Flow(...) +autoplex_flow = ... # setting different job setups in the submission script directly: resources = {"nodes": N, "partition": "name", "time": "01:00:00", "ntasks": ntasks, "qverbatim": "#SBATCH --get-user-env", diff --git a/docs/user/generation/data.md b/docs/user/generation/data.md index e2538cfd..93f97924 100644 --- a/docs/user/generation/data.md +++ b/docs/user/generation/data.md @@ -87,7 +87,7 @@ Similar to the single-atom displaced supercells, you can run the complete `autop structures by setting `add_dft_phonon_struct` to `False`. ```python complete_flow = CompleteDFTvsMLBenchmarkWorkflow(add_dft_phonon_struct=False).make( - structure_list=structure_list, mp_ids=mpids, + structure_list=structure_list, mp_ids=mpids, preprocessing_data=True, benchmark_structures=benchmark_structure_list, benchmark_mp_ids=mpbenchmark) ``` It can also be used to extend an already existing database in the same way as demonstrated above. From de093c09522d8a81e1403ee5056bc7c1c8039676 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Wed, 18 Sep 2024 15:16:36 +0200 Subject: [PATCH 031/112] Added hint adapted from libatoms GAP tutorial (https://libatoms.github.io/GAP/gap_fitting_tutorial.html). and fixed some variable names --- autoplex/data/common/jobs.py | 6 +++--- autoplex/data/common/utils.py | 16 +++++++++++++--- tests/rss/test_sampling_jobs.py | 16 ++++++++-------- 3 files changed, 24 insertions(+), 14 deletions(-) diff --git a/autoplex/data/common/jobs.py b/autoplex/data/common/jobs.py index 39e03280..65ff01c2 100644 --- a/autoplex/data/common/jobs.py +++ b/autoplex/data/common/jobs.py @@ -29,7 +29,7 @@ from autoplex.data.common.utils import ( ElementCollection, - boltzhist_CUR, + boltzhist_cur, create_soap_descriptor, cur_select, data_distillation, @@ -178,7 +178,7 @@ def generate_randomized_structures( rattle_std: float = 0.01, rattle_seed: int = 42, rattle_mc_n_iter: int = 10, - w_angle: list[float] | None = None + w_angle: list[float] | None = None, ): """ Take in a pymatgen Structure object and generates angle/volume distorted + rattled structures. @@ -447,7 +447,7 @@ def Sampling( else: raise ValueError("Please provide the energy of isolated atoms!") - selected_atoms = boltzhist_CUR( + selected_atoms = boltzhist_cur( atoms=atoms, isol_es=isol_es, bolt_frac=bcur_params["frac_of_bcur"], diff --git a/autoplex/data/common/utils.py b/autoplex/data/common/utils.py index 5b1f4886..a06e16e4 100644 --- a/autoplex/data/common/utils.py +++ b/autoplex/data/common/utils.py @@ -75,6 +75,9 @@ def rms_dict(x_ref: np.ndarray | list, x_pred: np.ndarray | list) -> dict: x_ref and x_pred should be of same shape. + Adapted and adjusted from libatoms GAP tutorial page + https://libatoms.github.io/GAP/gap_fitting_tutorial.html#make-simple-plots-of-the-energies-and-forces-on-the-EMT-and-GAP-datas + Parameters ---------- ----------1· @@ -591,7 +594,8 @@ def energy_plot( """ Plot the distribution of energy per atom on the output vs the input. - Adapted and adjusted from libatoms GAP tutorial page https://libatoms.github.io/GAP/gap_fitting_tutorial.html. + Adapted and adjusted from libatoms GAP tutorial page + https://libatoms.github.io/GAP/gap_fitting_tutorial.html#make-simple-plots-of-the-energies-and-forces-on-the-EMT-and-GAP-datas Parameters ---------- @@ -678,6 +682,9 @@ def force_plot( Only plots for the given atom type(s). + Adapted and adjusted from libatoms GAP tutorial page + https://libatoms.github.io/GAP/gap_fitting_tutorial.html#make-simple-plots-of-the-energies-and-forces-on-the-EMT-and-GAP-datas + Parameters ---------- in_file: @@ -766,6 +773,9 @@ def plot_energy_forces( """ Plot energy and forces of the data. + Adapted and adjusted from libatoms GAP tutorial page + https://libatoms.github.io/GAP/gap_fitting_tutorial.html#make-simple-plots-of-the-energies-and-forces-on-the-EMT-and-GAP-datas + Parameters ---------- title: @@ -1076,7 +1086,7 @@ def boltz(e: float, emin: float, kT: float) -> float: return np.exp(-(e - emin) / (kT)) -def boltzhist_CUR( +def boltzhist_cur( atoms, descriptor, isol_es, @@ -1222,7 +1232,7 @@ def boltzhist_CUR( return selected_atoms -def convexhull_CUR( +def convexhull_cur( atoms: list[Atoms], descriptor: str, bolt_frac: float = 0.1, diff --git a/tests/rss/test_sampling_jobs.py b/tests/rss/test_sampling_jobs.py index 01426bb0..ec8757f7 100644 --- a/tests/rss/test_sampling_jobs.py +++ b/tests/rss/test_sampling_jobs.py @@ -6,7 +6,7 @@ from jobflow import run_locally from pathlib import Path from ase.io import read -from autoplex.data.common.utils import cur_select, boltzhist_CUR, ElementCollection +from autoplex.data.common.utils import cur_select, boltzhist_cur, ElementCollection import shutil @@ -117,17 +117,17 @@ def test_sampling_bcur(test_dir): ' cutoff_transition_width=' + str(soap_paras['cutoff_transition_width']) + \ ' average=' + str(soap_paras['average']) - selected_atoms = boltzhist_CUR(atoms=atoms, + selected_atoms = boltzhist_cur(atoms=atoms, isol_es={14: -0.81}, - bolt_frac=0.8, + bolt_frac=0.8, bolt_max_num=3000, - cur_num=num_of_selection, - kernel_exp=4, - kT=0.3, + cur_num=num_of_selection, + kernel_exp=4, + kT=0.3, energy_label='REF_energy', - P=None, + P=None, descriptor=descriptor, - random_seed=42, + random_seed=42, ) ref_energies = [-78.30403724, From 3c6d38c56a0d807f77b3dde43208d2f753aa6e7c Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Tue, 24 Sep 2024 13:47:27 +0200 Subject: [PATCH 032/112] add mp-id key to outputs --- autoplex/auto/phonons/jobs.py | 1 + 1 file changed, 1 insertion(+) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 314ba7bf..a6f4dcf1 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -235,6 +235,7 @@ def run_supercells( outputs: dict[str, list] = { "uuids": [], "dirs": [], + "mp-id": [], } for structure, supercell_matrix, mp_id in zip( From 8bb62b29f38ba4984507fdf5a62a14fb6ebdb448 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 25 Sep 2024 11:29:57 +0200 Subject: [PATCH 033/112] adapt chanes --- autoplex/data/phonons/flows.py | 6 ++++-- autoplex/data/phonons/utils.py | 1 + pyproject.toml | 2 +- 3 files changed, 6 insertions(+), 3 deletions(-) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index 2ed1e07a..db8d2122 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -704,7 +704,7 @@ def make( jobs.append(relaxed) structure = relaxed.output.structure - + # TODO: treat supercell matrix? supercell_matrix_job = reduce_supercell_size_job( structure=structure, min_length=self.adaptive_rattled_supercell_settings.get("min_length",12), @@ -715,6 +715,8 @@ def make( step_size=self.adaptive_rattled_supercell_settings.get("step_size",1.0), ) jobs.append(supercell_matrix_job) + + supercell_matrix = supercell_matrix_job.output random_rattle_sc = generate_randomized_structures( @@ -818,7 +820,7 @@ def make(self, all_species: list[Species]): "ISMEAR": 0, # to be removed "NPAR": 4 - # TODO: locpot, chgcar, chg are generated currently + # TODO: locpot, chgcar, chg can be deactivated! }, ), # we should likely remove all handlers here as well diff --git a/autoplex/data/phonons/utils.py b/autoplex/data/phonons/utils.py index 0f082ff2..25db4327 100644 --- a/autoplex/data/phonons/utils.py +++ b/autoplex/data/phonons/utils.py @@ -163,6 +163,7 @@ def check_supercells( min_atoms=min_atoms, max_atoms=max_atoms, ) + print(matrix) supercell = structure.make_supercell(np.array(matrix).transpose()) a, b, c = supercell.lattice.abc num_atoms = supercell.num_sites diff --git a/pyproject.toml b/pyproject.toml index 8b39cba4..e6f59958 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -24,7 +24,7 @@ classifiers = [ ] requires-python = ">=3.9" dependencies = [ - "pymatgen>=2024.8.9", + "pymatgen>=2024.9.17.1", "atomate2[strict]@git+https://github.com/QuantumChemist/atomate2.git@adjust_get_supercell_size", #"FireWorks>=2.0.3", "ase==3.23.0", From 5ada9e11d62ee62fb36ecd9eb724c0a0d8d2ed12 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 25 Sep 2024 23:19:34 +0200 Subject: [PATCH 034/112] add info to fitting --- docs/user/fitting/fitting.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/docs/user/fitting/fitting.md b/docs/user/fitting/fitting.md index fbe5609c..aac5ba90 100644 --- a/docs/user/fitting/fitting.md +++ b/docs/user/fitting/fitting.md @@ -6,6 +6,7 @@ This tutorial will show you how to control the MLIP fit settings with the `autoplex` workflow. The choice of the correct fit setup and hyperparameter settings has a significant influence on the final result. +Please note that the fitting might need nodes with very large memory requirements (1 TB) in some cases. ## General settings @@ -278,4 +279,4 @@ Additional fit settings can again be passed using `fit_kwargs` or `**{...}`. > ℹ️ Note that in the current setup of `autoplex`, you need to pass a `fit_input_dict` to the `MLIPFitMaker` > containing at least one entry for "rand_struc_dir", "phonon_dir" and "isolated_atom" **VASP** calculations, > otherwise the code will not finish successfully. - \ No newline at end of file + From 6fffa2f42eedb98b033ade9f9185c21f772a5b27 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Thu, 26 Sep 2024 14:22:25 +0200 Subject: [PATCH 035/112] enforcing n_structres = 10 as min, and fixing variable names and dosctrings --- autoplex/data/common/jobs.py | 8 +++++++- autoplex/data/phonons/flows.py | 2 -- autoplex/data/rss/flows.py | 8 ++++---- tests/rss/test_sampling_jobs.py | 16 ++++++++-------- tests/rss/test_worklows.py | 14 +++++++------- 5 files changed, 26 insertions(+), 22 deletions(-) diff --git a/autoplex/data/common/jobs.py b/autoplex/data/common/jobs.py index 65ff01c2..7757c81b 100644 --- a/autoplex/data/common/jobs.py +++ b/autoplex/data/common/jobs.py @@ -236,6 +236,9 @@ def generate_randomized_structures( if supercell_matrix is None: supercell_matrix = [[2, 0, 0], [0, 2, 0], [0, 0, 2]] + if n_structures < 10: + n_structures = 10 + supercell = get_supercell( unitcell=get_phonopy_structure(structure), supercell_matrix=supercell_matrix, @@ -317,7 +320,7 @@ def generate_randomized_structures( @job -def Sampling( +def sampling( selection_method: Literal["cur", "bcur", "random", "uniform"] = "random", num_of_selection: int = 5, bcur_params: dict | None = None, @@ -373,6 +376,9 @@ def Sampling( Dictionary of isolated energy values for species. Required for 'boltzhist_CUR' selection method. Default is None. + random_seed: + Random seed. + Returns ------- list of ase.Atoms diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index e25c7295..f5d4a22a 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -661,7 +661,6 @@ def make( jobs.append(relaxed) structure = relaxed.output.structure - supercell_matrix_job = reduce_supercell_size_job( structure=structure, min_length=self.supercell_settings.get("min_length", 12), @@ -673,7 +672,6 @@ def make( ) jobs.append(supercell_matrix_job) - supercell_matrix = supercell_matrix_job.output random_rattle_sc = generate_randomized_structures( diff --git a/autoplex/data/rss/flows.py b/autoplex/data/rss/flows.py index 3da4dba8..37e4e68d 100644 --- a/autoplex/data/rss/flows.py +++ b/autoplex/data/rss/flows.py @@ -7,8 +7,8 @@ from autoplex.data.common.flows import DFTStaticMaker from autoplex.data.common.jobs import ( Data_preprocessing, - Sampling, VASP_collect_data, + sampling, ) from autoplex.data.rss.jobs import RandomizedStructure, do_rss from autoplex.fitting.common.flows import MLIPFitMaker @@ -133,7 +133,7 @@ def initial_rss( The value of kT. """ job1 = RandomizedStructure(struct_number=struct_number, tag=tag).make() - job2 = Sampling( + job2 = sampling( selection_method=selection_method, num_of_selection=num_of_selection, bcur_params=bcur_params, @@ -270,7 +270,7 @@ def do_rss_iterations( bcur_params["kT"] = kt job1 = RandomizedStructure(struct_number=struct_number, tag=tag).make() - job2 = Sampling( + job2 = sampling( selection_method=selection_method1, num_of_selection=num_of_selection1, bcur_params=bcur_params, @@ -295,7 +295,7 @@ def do_rss_iterations( num_processes_rss=num_processes_rss, device=device, ) - job4 = Sampling( + job4 = sampling( selection_method=selection_method2, num_of_selection=num_of_selection2, bcur_params=bcur_params, diff --git a/tests/rss/test_sampling_jobs.py b/tests/rss/test_sampling_jobs.py index ec8757f7..7019fe4d 100644 --- a/tests/rss/test_sampling_jobs.py +++ b/tests/rss/test_sampling_jobs.py @@ -2,7 +2,7 @@ os.environ["OMP_NUM_THREADS"] = "1" from pymatgen.io.ase import AseAtomsAdaptor -from autoplex.data.common.jobs import Sampling +from autoplex.data.common.jobs import sampling from jobflow import run_locally from pathlib import Path from ase.io import read @@ -57,7 +57,7 @@ def test_sampling_cur_job(test_dir, memory_jobstore): atoms = read(test_files_dir, index=':') structures = [AseAtomsAdaptor.get_structure(atom) for atom in atoms] - job = Sampling( + job = sampling( selection_method='cur', num_of_selection=5, bcur_params={'soap_paras': {'l_max': 3, @@ -151,7 +151,7 @@ def test_sampling_bcur_job(test_dir, memory_jobstore): atoms = read(test_files_dir, index=':') structures = [AseAtomsAdaptor.get_structure(atom) for atom in atoms] - job = Sampling(selection_method='bcur', + job = sampling(selection_method='bcur', num_of_selection=5, bcur_params={'soap_paras': {'l_max': 3, 'n_max': 3, @@ -165,9 +165,9 @@ def test_sampling_bcur_job(test_dir, memory_jobstore): 'frac_of_bcur': 0.8, 'energy_label': 'REF_energy' }, - structure=structures, - isol_es={14: -0.84696938}, - random_seed=42) + structure=structures, + isol_es={14: -0.84696938}, + random_seed=42) response = run_locally( job, @@ -194,7 +194,7 @@ def test_sampling_random_job(test_dir, memory_jobstore): atoms = read(test_files_dir, index=':') structures = [AseAtomsAdaptor.get_structure(atom) for atom in atoms] - job = Sampling(selection_method='random', + job = sampling(selection_method='random', num_of_selection=5, structure=structures, random_seed=42) @@ -224,7 +224,7 @@ def test_sampling_uniform_job(test_dir, memory_jobstore): atoms = read(test_files_dir, index=':') structures = [AseAtomsAdaptor.get_structure(atom) for atom in atoms] - job = Sampling(selection_method='uniform', + job = sampling(selection_method='uniform', num_of_selection=5, structure=structures, random_seed=42) diff --git a/tests/rss/test_worklows.py b/tests/rss/test_worklows.py index 530bfeac..55409ee6 100644 --- a/tests/rss/test_worklows.py +++ b/tests/rss/test_worklows.py @@ -4,7 +4,7 @@ from jobflow import run_locally, Flow from jobflow import Response, job from autoplex.data.rss.jobs import RandomizedStructure, do_rss -from autoplex.data.common.jobs import Sampling, VASP_collect_data, Data_preprocessing +from autoplex.data.common.jobs import sampling, VASP_collect_data, Data_preprocessing from autoplex.data.common.flows import DFTStaticMaker from autoplex.fitting.common.flows import MLIPFitMaker from typing import List, Optional, Dict, Any @@ -41,8 +41,8 @@ def mock_RSS(input_dir: str = None, kt: float = None, **fit_kwargs,): - job2 = Sampling(selection_method=selection_method, - num_of_selection=num_of_selection, + job2 = sampling(selection_method=selection_method, + num_of_selection=num_of_selection, bcur_params=bcur_params, dir=input_dir, random_seed=random_seed) @@ -145,8 +145,8 @@ def mock_do_RSS_iterations(input: Dict[str, Optional[Any]] = {'test_error': None bcur_params['kT'] = kt - job2 = Sampling(selection_method=selection_method1, - num_of_selection=num_of_selection1, + job2 = sampling(selection_method=selection_method1, + num_of_selection=num_of_selection1, bcur_params=bcur_params, dir=input_dir, random_seed=random_seed) @@ -166,8 +166,8 @@ def mock_do_RSS_iterations(input: Dict[str, Optional[Any]] = {'test_error': None write_traj=write_traj, num_processes_rss=num_processes_rss, device=device) - job4 = Sampling(selection_method=selection_method2, - num_of_selection=num_of_selection2, + job4 = sampling(selection_method=selection_method2, + num_of_selection=num_of_selection2, bcur_params=bcur_params, traj_info=job3.output, random_seed=random_seed, From ab985dabdde2ee2713bd57461f29bee4d82622eb Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Thu, 26 Sep 2024 14:34:38 +0200 Subject: [PATCH 036/112] fix linting --- autoplex/data/phonons/jobs.py | 73 +++++++++++++++++++++-------- autoplex/data/phonons/utils.py | 84 ++++++++++++++++++---------------- 2 files changed, 98 insertions(+), 59 deletions(-) diff --git a/autoplex/data/phonons/jobs.py b/autoplex/data/phonons/jobs.py index 57d5d846..7ef955eb 100644 --- a/autoplex/data/phonons/jobs.py +++ b/autoplex/data/phonons/jobs.py @@ -1,26 +1,59 @@ -from autoplex.data.phonons.utils import reduce_supercell_size -from jobflow import job +"""Jobs to create training data for ML potentials.""" +from __future__ import annotations + from typing import TYPE_CHECKING -from pymatgen.transformations.advanced_transformations import ( - CubicSupercellTransformation, -) -from pymatgen.core.structure import Structure + +from jobflow import job + if TYPE_CHECKING: - from atomate2.forcefields.jobs import ( - ForceFieldRelaxMaker, - ForceFieldStaticMaker, - ) - from atomate2.vasp.jobs.phonons import PhononDisplacementMaker + from pymatgen.core.structure import Structure +from autoplex.data.phonons.utils import reduce_supercell_size @job -def reduce_supercell_size_job(structure: Structure, - min_length: float = 18, - max_length: float = 22, - fallback_min_length: float = 12, - min_atoms: int = 100, - max_atoms: int = 500, - step_size: float = 1,): - return reduce_supercell_size(structure=structure, min_length=min_length,max_length=max_length, fallback_min_length=fallback_min_length, min_atoms=min_atoms, - max_atoms=max_atoms,step_size=step_size) +def reduce_supercell_size_job( + structure: Structure, + min_length: float = 18, + max_length: float = 22, + fallback_min_length: float = 12, + min_atoms: int = 100, + max_atoms: int = 500, + step_size: float = 1, +): + """ + Reduce phonopy supercell size. + + Parameters + ---------- + structure: Structure + pymatgen Structure object. + min_length: float + min length of the supercell that will be built. + max_length: float + max length of the supercell that will be built. + max_atoms: int + maximally allowed number of atoms in the supercell. + min_atoms: int + minimum number of atoms in the supercell that shall be reached. + fallback_min_length: float + fallback option for minimum length for exceptional cases. + step_size: float + step_size which is used to increase the supercell. + If allow_orthorhombic and force_90_degrees are both set to True, + the chosen step_size will be automatically multiplied by 5 to + prevent a too long search for the possible supercell. + + Returns + ------- + reduced_supercell_size call. + """ + return reduce_supercell_size( + structure=structure, + min_length=min_length, + max_length=max_length, + fallback_min_length=fallback_min_length, + min_atoms=min_atoms, + max_atoms=max_atoms, + step_size=step_size, + ) diff --git a/autoplex/data/phonons/utils.py b/autoplex/data/phonons/utils.py index 25db4327..bb5d76f4 100644 --- a/autoplex/data/phonons/utils.py +++ b/autoplex/data/phonons/utils.py @@ -2,9 +2,9 @@ from __future__ import annotations -import numpy as np - from typing import TYPE_CHECKING + +import numpy as np from pymatgen.transformations.advanced_transformations import ( CubicSupercellTransformation, ) @@ -24,12 +24,12 @@ def ml_phonon_maker_preparation( - calculator_kwargs: dict, - relax_maker_kwargs: dict | None, - static_maker_kwargs: dict | None, - bulk_relax_maker: ForceFieldRelaxMaker, - phonon_displacement_maker: ForceFieldStaticMaker, - static_energy_maker: ForceFieldStaticMaker, + calculator_kwargs: dict, + relax_maker_kwargs: dict | None, + static_maker_kwargs: dict | None, + bulk_relax_maker: ForceFieldRelaxMaker, + phonon_displacement_maker: ForceFieldStaticMaker, + static_energy_maker: ForceFieldStaticMaker, ) -> tuple[ ForceFieldRelaxMaker | None, ForceFieldStaticMaker | None, @@ -83,7 +83,7 @@ def ml_phonon_maker_preparation( def update_phonon_displacement_maker( - lattice, phonon_displacement_maker + lattice, phonon_displacement_maker ) -> PhononDisplacementMaker: """ Update the phonon_displacement_maker. @@ -111,14 +111,14 @@ def update_phonon_displacement_maker( def check_supercells( - structure_list: list[Structure], - structure_names: list[str] | None = None, - min_length: float = 18, - max_length: float = 25, - fallback_min_length: float = 10, - min_atoms: int = 100, - max_atoms: int = 500, - tolerance: float = 0.1, + structure_list: list[Structure], + structure_names: list[str] | None = None, + min_length: float = 18, + max_length: float = 25, + fallback_min_length: float = 10, + min_atoms: int = 100, + max_atoms: int = 500, + tolerance: float = 0.1, ): """ Check the supercell size. @@ -170,22 +170,28 @@ def check_supercells( # check if supercells are in the requirements with a certain tolerance if ( - not (min_atoms * min_tolerance <= num_atoms <= max_atoms * max_tolerance) - or ( - not (fallback_min_length * min_tolerance + not (min_atoms * min_tolerance <= num_atoms <= max_atoms * max_tolerance) + or ( + not ( + fallback_min_length * min_tolerance <= a - < max_length * max_tolerance) - ) - or ( - not (fallback_min_length * min_tolerance + < max_length * max_tolerance + ) + ) + or ( + not ( + fallback_min_length * min_tolerance <= b - < max_length * max_tolerance) - ) - or ( - not (fallback_min_length * min_tolerance + < max_length * max_tolerance + ) + ) + or ( + not ( + fallback_min_length * min_tolerance <= c - < max_length * max_tolerance) - ) + < max_length * max_tolerance + ) + ) ): logger.warning("You should not include structure %s \n", name) logger.info( @@ -203,13 +209,13 @@ def check_supercells( def reduce_supercell_size( - structure: Structure, - min_length: float = 18, - max_length: float = 22, - fallback_min_length: float = 12, - min_atoms: int = 100, - max_atoms: int = 500, - step_size: float = 1, + structure: Structure, + min_length: float = 18, + max_length: float = 22, + fallback_min_length: float = 12, + min_atoms: int = 100, + max_atoms: int = 500, + step_size: float = 1, ): """ Reduce phonopy supercell size. @@ -239,8 +245,8 @@ def reduce_supercell_size( list supercell matrix. """ - if fallback_min_length>=min_length: - fallback_min_length = min_length -1 + if fallback_min_length >= min_length: + fallback_min_length = min_length - 1 for minimum in range(int(min_length), int(fallback_min_length), -1): try: transformation = CubicSupercellTransformation( From 52257e141e249d9a5b7d31aeebe296b5af9a6748 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 1 Oct 2024 21:28:11 +0200 Subject: [PATCH 037/112] add comment --- autoplex/fitting/common/utils.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/autoplex/fitting/common/utils.py b/autoplex/fitting/common/utils.py index 13d42ad1..26fef729 100644 --- a/autoplex/fitting/common/utils.py +++ b/autoplex/fitting/common/utils.py @@ -107,6 +107,8 @@ def gap_fitting( A dictionary with train_error, test_error """ + # I am not + # completely understanding the purpose of the following line gap_file_xml = train_name.replace("train", "gap_file").replace(".extxyz", ".xml") mlip_path: Path = prepare_fit_environment( db_dir, Path.cwd(), glue_xml, train_name, test_name From 67ea22c33b41f004b454c0a45ae639d5e4791e07 Mon Sep 17 00:00:00 2001 From: "J. George" Date: Tue, 1 Oct 2024 21:55:47 +0200 Subject: [PATCH 038/112] Update autoplex/fitting/common/utils.py --- autoplex/fitting/common/utils.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/autoplex/fitting/common/utils.py b/autoplex/fitting/common/utils.py index 26fef729..7348d880 100644 --- a/autoplex/fitting/common/utils.py +++ b/autoplex/fitting/common/utils.py @@ -107,8 +107,7 @@ def gap_fitting( A dictionary with train_error, test_error """ - # I am not - # completely understanding the purpose of the following line + # keep additional pre- and suffixes gap_file_xml = train_name.replace("train", "gap_file").replace(".extxyz", ".xml") mlip_path: Path = prepare_fit_environment( db_dir, Path.cwd(), glue_xml, train_name, test_name From 77cd627c2e561a3ea84143b97369f28bb6537999 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 3 Oct 2024 20:10:27 +0200 Subject: [PATCH 039/112] update atomate2 requirement --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 98dff972..14cf4d56 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -25,7 +25,7 @@ classifiers = [ requires-python = ">=3.9" dependencies = [ "pymatgen>=2024.9.17.1", - "atomate2[strict,strict-forcefields]@git+https://github.com/QuantumChemist/atomate2.git@adjust_get_supercell_size", + "atomate2[strict,strict-forcefields]@git+https://github.com/materialsproject/atomate2.git@main", "ase==3.23.0", "matgl==1.1.3", "numpy==1.26.4", From fb24c14e55bd03b07427392092782aa46e4a3cff Mon Sep 17 00:00:00 2001 From: JaGeo Date: Fri, 4 Oct 2024 08:14:58 +0200 Subject: [PATCH 040/112] remove setting environment variable --- autoplex/fitting/common/utils.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/autoplex/fitting/common/utils.py b/autoplex/fitting/common/utils.py index 7348d880..5a15cded 100644 --- a/autoplex/fitting/common/utils.py +++ b/autoplex/fitting/common/utils.py @@ -1687,7 +1687,7 @@ def run_gap(num_processes_fit: int, parameters) -> None: GAP fit parameters. """ - os.environ["OMP_NUM_THREADS"] = str(num_processes_fit) + #os.environ["OMP_NUM_THREADS"] = str(num_processes_fit) with open("std_gap_out.log", "w", encoding="utf-8") as file_std, open( "std_gap_err.log", "w", encoding="utf-8" @@ -1713,7 +1713,7 @@ def run_quip( Name of the output file. """ - os.environ["OMP_NUM_THREADS"] = str(num_processes_fit) + #os.environ["OMP_NUM_THREADS"] = str(num_processes_fit) init_args = "init_args='IP Glue'" if glue_xml else "" quip = ( From 5f008302118b3dd5ee52924e211ce9da4052af70 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sat, 5 Oct 2024 11:50:16 +0200 Subject: [PATCH 041/112] test openblas --- autoplex/fitting/common/utils.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/autoplex/fitting/common/utils.py b/autoplex/fitting/common/utils.py index 5a15cded..8e2b62a2 100644 --- a/autoplex/fitting/common/utils.py +++ b/autoplex/fitting/common/utils.py @@ -1687,7 +1687,8 @@ def run_gap(num_processes_fit: int, parameters) -> None: GAP fit parameters. """ - #os.environ["OMP_NUM_THREADS"] = str(num_processes_fit) + os.environ["OMP_NUM_THREADS"] = str(num_processes_fit) + os.environ["OPENBLAS_NUM_THREADS"] = "1" # export OPENBLAS_NUM_THREADS=1 with open("std_gap_out.log", "w", encoding="utf-8") as file_std, open( "std_gap_err.log", "w", encoding="utf-8" @@ -1713,7 +1714,8 @@ def run_quip( Name of the output file. """ - #os.environ["OMP_NUM_THREADS"] = str(num_processes_fit) + os.environ["OMP_NUM_THREADS"] = str(num_processes_fit) + os.environ["OPENBLAS_NUM_THREADS"] = "1" # export OPENBLAS_NUM_THREADS=1 init_args = "init_args='IP Glue'" if glue_xml else "" quip = ( From 979f09c956049351d98b969f2293009eca52c573 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sat, 5 Oct 2024 12:09:07 +0200 Subject: [PATCH 042/112] tryingto set all openblas libraries to unparallel use --- autoplex/fitting/common/utils.py | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/autoplex/fitting/common/utils.py b/autoplex/fitting/common/utils.py index 8e2b62a2..62a4646d 100644 --- a/autoplex/fitting/common/utils.py +++ b/autoplex/fitting/common/utils.py @@ -1688,7 +1688,10 @@ def run_gap(num_processes_fit: int, parameters) -> None: """ os.environ["OMP_NUM_THREADS"] = str(num_processes_fit) - os.environ["OPENBLAS_NUM_THREADS"] = "1" # export OPENBLAS_NUM_THREADS=1 + os.environ["OPENBLAS_NUM_THREADS"] = "1" # blas library + os.environ["BLIS_NUM_THREADS"] = "1" # blas library + os.environ["MKL_NUM_THREADS"] = "1" # blas library + os.environ["NETLIB_NUM_THREADS"] = "1" # blas library with open("std_gap_out.log", "w", encoding="utf-8") as file_std, open( "std_gap_err.log", "w", encoding="utf-8" @@ -1715,7 +1718,10 @@ def run_quip( """ os.environ["OMP_NUM_THREADS"] = str(num_processes_fit) - os.environ["OPENBLAS_NUM_THREADS"] = "1" # export OPENBLAS_NUM_THREADS=1 + os.environ["OPENBLAS_NUM_THREADS"] = "1" # blas library + os.environ["BLIS_NUM_THREADS"] = "1" # blas library + os.environ["MKL_NUM_THREADS"] = "1" # blas library + os.environ["NETLIB_NUM_THREADS"] = "1" # blas library init_args = "init_args='IP Glue'" if glue_xml else "" quip = ( From 59c2db3bf91223a7c07af0f2dda85deab24ec953 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Mon, 7 Oct 2024 07:03:56 +0200 Subject: [PATCH 043/112] test switching this to a flow --- autoplex/auto/phonons/jobs.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index a6f4dcf1..dcf83d7e 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -122,6 +122,7 @@ def complete_benchmark( # this function was put here to prevent circular import ) jobs.append(add_data_ml_phonon) + # TODO: check this part? # DFT benchmark reference preparations if dft_references is None and benchmark_mp_ids is not None: if ( @@ -179,7 +180,7 @@ def complete_benchmark( # this function was put here to prevent circular import jobs.append(add_data_bm) collect_output.append(add_data_bm.output) - return Response(replace=jobs, output=collect_output) + return Response(replace=Flow(jobs), output=collect_output) @job From 4a8895aba10b7b57b8d92e2eeccdb1de4635a618 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Mon, 7 Oct 2024 15:08:18 +0200 Subject: [PATCH 044/112] right pin on atomate2 --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 14cf4d56..957e2b33 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -25,7 +25,7 @@ classifiers = [ requires-python = ">=3.9" dependencies = [ "pymatgen>=2024.9.17.1", - "atomate2[strict,strict-forcefields]@git+https://github.com/materialsproject/atomate2.git@main", + "atomate2[strict,strict-forcefields]@git+https://github.com/materialsproject/atomate2.git@480f75e", "ase==3.23.0", "matgl==1.1.3", "numpy==1.26.4", From 58e6ead1e2cc678dc84db616ac108507d6adf0c2 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Mon, 7 Oct 2024 20:42:37 +0200 Subject: [PATCH 045/112] remove another layer of job flow --- autoplex/benchmark/phonons/flows.py | 14 ++--- autoplex/benchmark/phonons/jobs.py | 62 -------------------- autoplex/benchmark/phonons/utils.py | 58 ++++++++++++++++++ tests/auto/test_auto_jobs.py | 36 ++++++++++++ tests/benchmark/test_benchmark_flows.py | 1 - tests/benchmark/test_benchmark_jobs.py | 17 ++---- tests/test_data/benchmark/phonon_doc_si.json | 1 + 7 files changed, 107 insertions(+), 82 deletions(-) create mode 100644 tests/test_data/benchmark/phonon_doc_si.json diff --git a/autoplex/benchmark/phonons/flows.py b/autoplex/benchmark/phonons/flows.py index 8d1728ab..9b4d526f 100644 --- a/autoplex/benchmark/phonons/flows.py +++ b/autoplex/benchmark/phonons/flows.py @@ -11,8 +11,8 @@ from atomate2.common.schemas.phonons import PhononBSDOSDoc from pymatgen.core.structure import Structure -from autoplex.benchmark.phonons.jobs import compute_bandstructure_benchmark_metrics - +from autoplex.benchmark.phonons.utils import compute_bandstructure_benchmark_metrics +from jobflow import job __all__ = ["PhononBenchmarkMaker"] @@ -32,6 +32,7 @@ class PhononBenchmarkMaker(Maker): name: str = "PhononBenchmark" + @job def make( self, ml_model: str, @@ -56,9 +57,9 @@ def make( dft_phonon_task_doc: PhononBSDOSDoc Phonon task doc from DFT runs consisting of pymatgen band-structure object. """ - jobs = [] - benchmark_job = compute_bandstructure_benchmark_metrics( + + benchmark_output = compute_bandstructure_benchmark_metrics( ml_model=ml_model, ml_phonon_bs=ml_phonon_task_doc.phonon_bandstructure, dft_phonon_bs=dft_phonon_task_doc.phonon_bandstructure, @@ -66,7 +67,4 @@ def make( ml_imag_modes=ml_phonon_task_doc.has_imaginary_modes, structure=structure, ) - jobs.append(benchmark_job) - - # create a flow including all jobs - return Flow(jobs=jobs, output=benchmark_job.output, name=self.name) + return benchmark_output \ No newline at end of file diff --git a/autoplex/benchmark/phonons/jobs.py b/autoplex/benchmark/phonons/jobs.py index 7c648bec..51677e65 100644 --- a/autoplex/benchmark/phonons/jobs.py +++ b/autoplex/benchmark/phonons/jobs.py @@ -12,68 +12,6 @@ from autoplex.benchmark.phonons.utils import compare_plot, get_rmse, rmse_qdep_plot -@job -def compute_bandstructure_benchmark_metrics( - ml_model: str, - structure: Structure, - ml_phonon_bs: PhononBandStructureSymmLine, - dft_phonon_bs: PhononBandStructureSymmLine, - ml_imag_modes: bool, - dft_imag_modes: bool, -): - """ - Compute phonon band-structure benchmark metrics and generate associated plots. - - Parameters - ---------- - ml_model: str - ML model to be used. Default is GAP. - structure : .Structure - A structure object. - ml_phonon_bs: PhononBandStructureSymmLine. - ML generated pymatgen phonon band-structure object. - dft_phonon_bs: PhononBandStructureSymmLine. - DFT generated pymatgen phonon band-structure object. - ml_imag_modes: bool - Whether the ML-based phonon band structure shows imaginary modes. - dft_imag_modes: bool - Whether the DFT-based phonon band structure shows imaginary modes. - - Returns - ------- - Response.output - Overall root mean squared error between DFT and ML phonon band-structure. - """ - # compute overall root mean squared error - overall_rmse = get_rmse(ml_bs=ml_phonon_bs, dft_bs=dft_phonon_bs) - - # saves rmse k-dependent plot - file_name = f"{structure.composition.reduced_formula}_rmse_phonons.pdf" - _ = rmse_qdep_plot( - ml_bs=ml_phonon_bs, - dft_bs=dft_phonon_bs, - which_q_path=2, - file_name=file_name, - img_format="pdf", - ) - - # saves DFT and ML phonon band-structure overlay plot - file_name = f"{structure.composition.reduced_formula}_band_comparison.pdf" - _ = compare_plot( - ml_model=ml_model, - ml_bs=ml_phonon_bs, - dft_bs=dft_phonon_bs, - file_name=file_name, - ) - - return Response( - output={ - "benchmark_phonon_rmse": overall_rmse, - "dft_imaginary_modes": dft_imag_modes, - "ml_imaginary_modes": ml_imag_modes, - } - ) # TODO TaskDoc - @job def write_benchmark_metrics( diff --git a/autoplex/benchmark/phonons/utils.py b/autoplex/benchmark/phonons/utils.py index 0a701463..d3bf6b19 100644 --- a/autoplex/benchmark/phonons/utils.py +++ b/autoplex/benchmark/phonons/utils.py @@ -11,6 +11,64 @@ from matplotlib.figure import Figure from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine from pymatgen.phonon.plotter import PhononBSPlotter +from pymatgen.core.structure import Structure +def compute_bandstructure_benchmark_metrics( + ml_model: str, + structure: Structure, + ml_phonon_bs: PhononBandStructureSymmLine, + dft_phonon_bs: PhononBandStructureSymmLine, + ml_imag_modes: bool, + dft_imag_modes: bool, +): + """ + Compute phonon band-structure benchmark metrics and generate associated plots. + + Parameters + ---------- + ml_model: str + ML model to be used. Default is GAP. + structure : .Structure + A structure object. + ml_phonon_bs: PhononBandStructureSymmLine. + ML generated pymatgen phonon band-structure object. + dft_phonon_bs: PhononBandStructureSymmLine. + DFT generated pymatgen phonon band-structure object. + ml_imag_modes: bool + Whether the ML-based phonon band structure shows imaginary modes. + dft_imag_modes: bool + Whether the DFT-based phonon band structure shows imaginary modes. + + Returns + ------- + dict including + Overall root mean squared error between DFT and ML phonon band-structure. + """ + # compute overall root mean squared error + overall_rmse = get_rmse(ml_bs=ml_phonon_bs, dft_bs=dft_phonon_bs) + + # saves rmse k-dependent plot + file_name = f"{structure.composition.reduced_formula}_rmse_phonons.pdf" + _ = rmse_qdep_plot( + ml_bs=ml_phonon_bs, + dft_bs=dft_phonon_bs, + which_q_path=2, + file_name=file_name, + img_format="pdf", + ) + + # saves DFT and ML phonon band-structure overlay plot + file_name = f"{structure.composition.reduced_formula}_band_comparison.pdf" + _ = compare_plot( + ml_model=ml_model, + ml_bs=ml_phonon_bs, + dft_bs=dft_phonon_bs, + file_name=file_name, + ) + return { + "benchmark_phonon_rmse": overall_rmse, + "dft_imaginary_modes": dft_imag_modes, + "ml_imaginary_modes": ml_imag_modes, + } def get_rmse( diff --git a/tests/auto/test_auto_jobs.py b/tests/auto/test_auto_jobs.py index 4a83ea56..8ee076b3 100644 --- a/tests/auto/test_auto_jobs.py +++ b/tests/auto/test_auto_jobs.py @@ -2,18 +2,54 @@ import os from unittest import mock +from jobflow import Flow from pymatgen.core.structure import Structure from autoplex.auto.phonons.jobs import ( get_iso_atom, dft_phonopy_gen_data, +complete_benchmark ) + from atomate2.common.schemas.phonons import PhononBSDOSDoc from autoplex.data.phonons.flows import TightDFTStaticMaker from jobflow import run_locally +from conftest import memory_jobstore +from get_phonon_doc import response +from pytest import approx + os.environ["OMP_NUM_THREADS"] = "4" # export OMP_NUM_THREADS=4 os.environ["OPENBLAS_NUM_THREADS"] = "1" # export OPENBLAS_NUM_THREADS=1 +def test_complete_benchmark(test_dir, memory_jobstore): + from monty.serialization import loadfn + from atomate2.common.schemas.phonons import PhononBSDOSDoc + from autoplex.fitting.common.flows import MLIPFitMaker + database_dir = test_dir / "fitting/rss_training_dataset/" + jobs=[] + gapfit = MLIPFitMaker().make( + auto_delta=False, + glue_xml=False, + twob={"delta": 2.0, "cutoff": 4}, + threeb={"n_sparse": 10}, + preprocessing_data=False, + database_dir=database_dir + ) + dft_data = loadfn(test_dir / "benchmark" / "phonon_doc_si.json") + dft_doc: PhononBSDOSDoc = dft_data["output"] + structure=dft_doc.structure + + jobs.append(gapfit) + + + bm=complete_benchmark(ibenchmark_structure=0, benchmark_structure=structure, mp_ids=["mp-82"],benchmark_mp_ids=["mp-82"], ml_path=gapfit.output["mlip_path"], ml_model="GAP", dft_references=[dft_doc], add_dft_phonon_struct=False, fit_input=None,symprec=1e-1, phonon_displacement_maker=None, supercell_settings={"min_length": 8}) + jobs.append(bm) + + response=run_locally(Flow(jobs), store=memory_jobstore) + output=response[bm.output.uuid][1].output[0].resolve(store=memory_jobstore) + assert output["benchmark_phonon_rmse"]== approx(1.0, abs=0.5) + assert output["dft_imaginary_modes"]== False + assert output["ml_imaginary_modes"]== False def test_get_iso_atom(vasp_test_dir, mock_vasp, clean_dir, memory_jobstore): structure_list = [ diff --git a/tests/benchmark/test_benchmark_flows.py b/tests/benchmark/test_benchmark_flows.py index 822b72f2..917d3ade 100644 --- a/tests/benchmark/test_benchmark_flows.py +++ b/tests/benchmark/test_benchmark_flows.py @@ -28,7 +28,6 @@ def test_benchmark(test_dir, clean_dir): dft_phonon_task_doc =dft_doc, benchmark_mp_id="test", ) - assert len(benchmark_flow.jobs) == 1 responses = run_locally(benchmark_flow, create_folders=False, ensure_success=True) diff --git a/tests/benchmark/test_benchmark_jobs.py b/tests/benchmark/test_benchmark_jobs.py index c09c553c..9ce7a3a7 100644 --- a/tests/benchmark/test_benchmark_jobs.py +++ b/tests/benchmark/test_benchmark_jobs.py @@ -3,11 +3,8 @@ from pymatgen.core.structure import Structure from pymatgen.io.phonopy import get_ph_bs_symm_line from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine -from autoplex.benchmark.phonons.jobs import ( - compute_bandstructure_benchmark_metrics, - write_benchmark_metrics, -) - +from autoplex.benchmark.phonons.jobs import write_benchmark_metrics +from autoplex.benchmark.phonons.utils import compute_bandstructure_benchmark_metrics def test_compute_bandstructure_benchmark_metrics_dummy(test_dir, clean_dir): import os @@ -26,13 +23,12 @@ def test_compute_bandstructure_benchmark_metrics_dummy(test_dir, clean_dir): df_bs = PhononBandStructureSymmLine.from_dict(dummy_bs_dict) ml_bs = PhononBandStructureSymmLine.from_dict(dummy_bs_dict) - benchmark_job = compute_bandstructure_benchmark_metrics( + result=compute_bandstructure_benchmark_metrics( ml_model="GAP", structure=df_bs.structure, ml_phonon_bs=ml_bs, dft_phonon_bs=df_bs, ml_imag_modes=False, dft_imag_modes=False, ) - responses = run_locally(benchmark_job, create_folders=False, ensure_success=True) - assert responses[benchmark_job.output.uuid][1].output["benchmark_phonon_rmse"] == pytest.approx(0.0) + assert result["benchmark_phonon_rmse"] == pytest.approx(0.0) # get list of generated plot files test_files_dir = Path(test_dir / "benchmark").resolve() @@ -63,13 +59,12 @@ def test_compute_bandstructure_benchmark_metrics(test_dir, clean_dir): df_bs = get_ph_bs_symm_line(bands_path=dft_bs_file_path) ml_bs = get_ph_bs_symm_line(bands_path=ml_bs_file_path) - benchmark_job = compute_bandstructure_benchmark_metrics( + result= compute_bandstructure_benchmark_metrics( ml_model="GAP",structure=df_bs.structure, ml_phonon_bs=ml_bs, dft_phonon_bs=df_bs, ml_imag_modes=False, dft_imag_modes=False, ) - responses = run_locally(benchmark_job, create_folders=False, ensure_success=True) - assert responses[benchmark_job.output.uuid][1].output["benchmark_phonon_rmse"] == pytest.approx( + assert result["benchmark_phonon_rmse"] == pytest.approx( 0.5716963823412201, abs=0.3 # TODO check results ) diff --git a/tests/test_data/benchmark/phonon_doc_si.json b/tests/test_data/benchmark/phonon_doc_si.json new file mode 100644 index 00000000..4794a465 --- /dev/null +++ b/tests/test_data/benchmark/phonon_doc_si.json @@ -0,0 +1 @@ +{"uuid": "c6d048a1-2017-4b75-8741-99f4697049ce", "index": 1, "output": {"builder_meta": {"emmet_version": "0.84.2", "pymatgen_version": "2024.10.3", "run_id": null, "database_version": null, "build_date": {"@module": "datetime", "@class": "datetime", "string": "2024-10-07 17:36:19.661000"}, "license": null}, "nsites": 2, "elements": ["Si"], "nelements": 1, "composition": {"Si": 2.0}, "composition_reduced": {"Si": 1.0}, "formula_pretty": "Si", "formula_anonymous": "A", "chemsys": "Si", "volume": 40.71719093601726, "density": 2.290780325601513, "density_atomic": 20.35859546800863, "symmetry": {"crystal_system": "Cubic", "symbol": "Fd-3m", "number": 227, "point_group": "m-3m", "symprec": 0.1, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[-9.824507492097087e-09, 2.730544568819942, 2.730544574884383], [2.7305445719414183, -1.0946328093967658e-08, 2.7305445760062033], [2.7305445713238137, 2.7305445693241555, -1.032872958434439e-08]], "pbc": [true, true, true], "a": 3.861573166177564, "b": 3.861573169178028, "c": 3.8615731640163946, "alpha": 60.00000027025019, "beta": 60.00000029299754, "gamma": 60.00000019027621, "volume": 40.71719093601726}, "properties": {}, "sites": [{"species": [{"element": "Si", "occu": 1}], "abc": [7.716044788156256e-10, 1.2336451962549537e-09, 1.055535050086987e-09], "properties": {"final_magmom": 0.0035555362701416016}, "label": "Si", "xyz": 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[[0.9999999999999999, -1.1102230246251565e-16, 0.0], [-1.1102230246251565e-16, 0.9999999999999999, 0.0], [1.1102230246251565e-16, 5.551115123125783e-17, 1.0]], "code": "forcefields", "phonopy_settings": {"npoints_band": 101, "kpath_scheme": "seekpath", "kpoint_density_dos": 7000}, "thermal_displacement_data": null, "jobdirs": {"displacements_job_dirs": ["/smb/jgeorge/hpc-user/PycharmProjects/2024_autoplex_prerelease/job_2024-10-07-17-36-12-099325-58024"], "static_run_job_dir": "/smb/jgeorge/hpc-user/PycharmProjects/2024_autoplex_prerelease/job_2024-10-07-17-36-11-113825-74962", "born_run_job_dir": null, "optimization_run_job_dir": "/smb/jgeorge/hpc-user/PycharmProjects/2024_autoplex_prerelease/job_2024-10-07-17-36-08-244469-83945", "taskdoc_run_job_dir": "/smb/jgeorge/hpc-user/PycharmProjects/2024_autoplex_prerelease/job_2024-10-07-17-36-12-987742-13738"}, "uuids": {"optimization_run_uuid": "0098babc-3a3a-41e5-a269-8126d8b8a1ad", "displacements_uuids": ["457cd5a5-772e-4ff7-952a-6bcbb0f71beb"], "static_run_uuid": "9ee05f48-3133-4eff-bdc1-ae587c427d36", "born_run_uuid": null}, "@module": "atomate2.common.schemas.phonons", "@class": "PhononBSDOSDoc", "@version": "0.0.17.post4+g480f75e6"}, "_id": {"@module": "bson.objectid", "@class": "ObjectId", "oid": "67041c1301b1cec530122ed1"}} \ No newline at end of file From e44cffbf2bee9e32317a0744e278c6c9bbbe10e9 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Mon, 7 Oct 2024 23:37:21 +0200 Subject: [PATCH 046/112] uncommnt loop --- autoplex/auto/phonons/jobs.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index dcf83d7e..641fc252 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -93,7 +93,8 @@ def complete_benchmark( # this function was put here to prevent circular import collect_output = [] if phonon_displacement_maker is None: phonon_displacement_maker = TightDFTStaticMaker(name="dft phonon static") - for suffix in ["", "_wo_sigma", "_phonon", "_rand_struc"]: + # TODO find out why the loop is broken/leads to broken code + for suffix in [""]: #, "_wo_sigma", "_phonon", "_rand_struc"]: # _wo_sigma", "_phonon", "_rand_struc" only available for GAP at the moment if ml_model == "GAP": ml_potential = Path(ml_path) / f"gap_file{suffix}.xml" From f8739bd61ff2159e7f70996d777596f8ced52a48 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 8 Oct 2024 07:33:36 +0200 Subject: [PATCH 047/112] remove if clause causing flows to fail --- autoplex/auto/phonons/jobs.py | 25 +- tests/Si_band_comparison.pdf | Bin 0 -> 69865 bytes tests/Si_rmse_phonons.pdf | Bin 0 -> 15580 bytes tests/auto/test_auto_jobs.py | 3 +- tests/gap_file.xml | 323 + ...ml.sparseX.GAP_2024_10_7_120_23_40_49_6941 | 15 + ...ml.sparseX.GAP_2024_10_7_120_23_40_53_5071 | 15 + ...ml.sparseX.GAP_2024_10_7_120_23_40_53_5072 | 146030 +++++++++++++++ tests/phonon_band_structure.pdf | Bin 0 -> 40639 bytes tests/phonon_band_structure.yaml | 9723 + tests/phonon_doc_si.json | 1 + tests/phonon_dos.pdf | Bin 0 -> 23720 bytes tests/phonon_dos.yaml | 202 + tests/phonopy.yaml | 784 + tests/quip_test.extxyz | 34 + tests/quip_train.extxyz | 217 + tests/test.extxyz | 34 + tests/train.extxyz | 217 + 18 files changed, 157610 insertions(+), 13 deletions(-) create mode 100644 tests/Si_band_comparison.pdf create mode 100644 tests/Si_rmse_phonons.pdf create mode 100644 tests/gap_file.xml create mode 100644 tests/gap_file.xml.sparseX.GAP_2024_10_7_120_23_40_49_6941 create mode 100644 tests/gap_file.xml.sparseX.GAP_2024_10_7_120_23_40_53_5071 create mode 100644 tests/gap_file.xml.sparseX.GAP_2024_10_7_120_23_40_53_5072 create mode 100644 tests/phonon_band_structure.pdf create mode 100644 tests/phonon_band_structure.yaml create mode 100644 tests/phonon_doc_si.json create mode 100644 tests/phonon_dos.pdf create mode 100644 tests/phonon_dos.yaml create mode 100644 tests/phonopy.yaml create mode 100644 tests/quip_test.extxyz create mode 100644 tests/quip_train.extxyz create mode 100644 tests/test.extxyz create mode 100644 tests/train.extxyz diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 641fc252..3d8753bc 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -93,8 +93,8 @@ def complete_benchmark( # this function was put here to prevent circular import collect_output = [] if phonon_displacement_maker is None: phonon_displacement_maker = TightDFTStaticMaker(name="dft phonon static") - # TODO find out why the loop is broken/leads to broken code - for suffix in [""]: #, "_wo_sigma", "_phonon", "_rand_struc"]: + + for suffix in ["", "_wo_sigma", "_phonon", "_rand_struc"]: # _wo_sigma", "_phonon", "_rand_struc" only available for GAP at the moment if ml_model == "GAP": ml_potential = Path(ml_path) / f"gap_file{suffix}.xml" @@ -137,6 +137,8 @@ def complete_benchmark( # this function was put here to prevent circular import ) or ( # else? add_dft_phonon_struct is False ): + # doesn't really make sense that this is in the loop + # would run 4 times for one structure dft_phonons = dft_phonopy_gen_data( structure=benchmark_structure, displacements=[0.01], @@ -159,16 +161,15 @@ def complete_benchmark( # this function was put here to prevent circular import and not isinstance(dft_references, list) and benchmark_mp_ids is not None ): - if benchmark_mp_ids[ibenchmark_structure] not in mp_ids: - add_data_bm = PhononBenchmarkMaker(name="Benchmark").make( - # this is important for re-using the same internally calculated DFT reference - # for looping through several settings - ml_model=ml_model, - structure=benchmark_structure, - benchmark_mp_id=benchmark_mp_ids[ibenchmark_structure], - ml_phonon_task_doc=add_data_ml_phonon.output, - dft_phonon_task_doc=dft_references, - ) + add_data_bm = PhononBenchmarkMaker(name="Benchmark").make( + # this is important for re-using the same internally calculated DFT reference + # for looping through several settings + ml_model=ml_model, + structure=benchmark_structure, + benchmark_mp_id=benchmark_mp_ids[ibenchmark_structure], + ml_phonon_task_doc=add_data_ml_phonon.output, + dft_phonon_task_doc=dft_references, + ) else: add_data_bm = PhononBenchmarkMaker(name="Benchmark").make( # this is important for using a provided DFT reference diff --git a/tests/Si_band_comparison.pdf b/tests/Si_band_comparison.pdf new file mode 100644 index 0000000000000000000000000000000000000000..1f8c00c850ef851a065147c99489fc2a96c03447 GIT binary patch literal 69865 zcmZU)bySp3*aoa3BB2NhxF97Z5{v9gcQ+D(yOh-K(v5UV3DUK6BhoCL0@5tIOG*mT z-CZBQ?|r{>-gCaQf6Oy8cU*HnQ_sw`EFWa#xZZJtiC9Wz7>XN--ZAhn*qK-oiHI-& zwcYK_8GzEp&c@bua0cK9W4O5!1Mi)HCWDw5k-4qee}V%4M?ucc)|mnH{|W#sV_|4&xd%~@W{+1S~f0sKD&AB>%y%^htS-v5^+0%{?Q%`9x;41E7v>u6`HW$w(N zcjs0{?hcB%n==DY(dG_<)c>Z^|C=f@82leN@BaS{_z(Ag=pD`P(ESg5pr*N#or|OC zU3>n+ugL&ZH8-;`ma=oZ^T>1e6W{|gyyxd*Fdza--!lnwu&m4#6BTcF=P4ePDZf$bQC%zmJ) 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+ -0.9490376238 0.0000000000 + -0.8676917519 0.0000000000 + -0.7863458800 0.0000000000 + -0.7050000081 0.0000000000 + -0.6236541362 0.0000000000 + -0.5423082643 0.0000000000 + -0.4609623924 0.0000000000 + -0.3796165205 0.0000000000 + -0.2982706486 0.0000000000 + -0.2169247767 0.0000000000 + -0.1355789048 0.0000000000 + -0.0542330329 0.0000000000 + 0.0271128390 0.0000024901 + 0.1084587109 0.0000398459 + 0.1898045828 0.0001220294 + 0.2711504547 0.0002490409 + 0.3524963266 0.0004208803 + 0.4338421985 0.0006375475 + 0.5151880704 0.0008990427 + 0.5965339423 0.0012053657 + 0.6778798142 0.0015565166 + 0.7592256860 0.0019524954 + 0.8405715579 0.0023933021 + 0.9219174298 0.0028789367 + 1.0032633017 0.0034093992 + 1.0846091736 0.0039846895 + 1.1659550455 0.0046541168 + 1.2473009174 0.0065835036 + 1.3286467893 0.0085845947 + 1.4099926612 0.0104683677 + 1.4913385331 0.0122348225 + 1.5726844050 0.0138839592 + 1.6540302769 0.0154445083 + 1.7353761488 0.0171364588 + 1.8167220207 0.0191067353 + 1.8980678926 0.0213661878 + 1.9794137645 0.0239148163 + 2.0607596364 0.0267526209 + 2.1421055083 0.0298796015 + 2.2234513802 0.0344247541 + 2.3047972521 0.0380544195 + 2.3861431240 0.0422259687 + 2.4674889959 0.0465576454 + 2.5488348678 0.0518401779 + 2.6301807397 0.0576583606 + 2.7115266116 0.0639840689 + 2.7928724835 0.0716539033 + 2.8742183553 0.0887572896 + 2.9555642272 0.1154973076 + 3.0369100991 0.1482113906 + 3.1182559710 0.1964570057 + 3.1996018429 0.2491376075 + 3.2809477148 0.3313953776 + 3.3622935867 0.3360763659 + 3.4436394586 0.3433415730 + 3.5249853305 0.3580093460 + 3.6063312024 0.3744980271 + 3.6876770743 0.3933424394 + 3.7690229462 0.4060217184 + 3.8503688181 0.4147328225 + 3.9317146900 0.4238452362 + 4.0130605619 0.4362315364 + 4.0944064338 0.4484776657 + 4.1757523057 0.4620259815 + 4.2570981776 0.4814083315 + 4.3384440495 0.5108353073 + 4.4197899214 0.5334612652 + 4.5011357933 0.5753787936 + 4.5824816652 0.6253873168 + 4.6638275371 0.6819804049 + 4.7451734090 0.7395008458 + 4.8265192809 0.8249682064 + 4.9078651527 0.9576480860 + 4.9892110246 1.1322841254 + 5.0705568965 1.5620637907 + 5.1519027684 1.1199683603 + 5.2332486403 0.9690426792 + 5.3145945122 0.9215690385 + 5.3959403841 0.8687695432 + 5.4772862560 0.7949232226 + 5.5586321279 0.7740059803 + 5.6399779998 0.7348557221 + 5.7213238717 0.7343960984 + 5.8026697436 0.6596741058 + 5.8840156155 0.6487388780 + 5.9653614874 0.6808199072 + 6.0467073593 0.5887644014 + 6.1280532312 0.4718272395 + 6.2093991031 0.1144587849 + 6.2907449750 0.0283036532 + 6.3720908469 0.0290334923 + 6.4534367188 0.0297727490 + 6.5347825907 0.0305255027 + 6.6161284626 0.0318120234 + 6.6974743345 0.0340888869 + 6.7788202064 0.0359384076 + 6.8601660783 0.0376077351 + 6.9415119501 0.0392467878 + 7.0228578220 0.0408570022 + 7.1042036939 0.0424561229 + 7.1855495658 0.0441177910 + 7.2668954377 0.0458500663 + 7.3482413096 0.0476487904 + 7.4295871815 0.0494965928 + 7.5109330534 0.0513928642 + 7.5922789253 0.0533484862 + 7.6736247972 0.0553578861 + 7.7549706691 0.0574208974 + 7.8363165410 0.0597179591 + 7.9176624129 0.0658155757 + 7.9990082848 0.0716744909 + 8.0803541567 0.1241699478 + 8.1617000286 0.1375437803 + 8.2430459005 0.1641315661 + 8.3243917724 0.1914694878 + 8.4057376443 0.2139419645 + 8.4870835162 0.2411002670 + 8.5684293881 0.2736064283 + 8.6497752600 0.3157765950 + 8.7311211319 0.4284270745 + 8.8124670038 0.4379576718 + 8.8938128757 0.4297176055 + 8.9751587475 0.4227528820 + 9.0565046194 0.4148042751 + 9.1378504913 0.4095265962 + 9.2191963632 0.4170135756 + 9.3005422351 0.4395735811 + 9.3818881070 0.4569649563 + 9.4632339789 0.4707444795 + 9.5445798508 0.4665422754 + 9.6259257227 0.4799779079 + 9.7072715946 0.4877916981 + 9.7886174665 0.4419737572 + 9.8699633384 0.4167981226 + 9.9513092103 0.4136077807 + 10.0326550822 0.3696486395 + 10.1140009541 0.3371926170 + 10.1953468260 0.2664704811 + 10.2766926979 0.2025523703 + 10.3580385698 0.1760791963 + 10.4393844417 0.1518258004 + 10.5207303136 0.2010592945 + 10.6020761855 0.2353836513 + 10.6834220574 0.2859728333 + 10.7647679293 0.3406856940 + 10.8461138012 0.3833414823 + 10.9274596731 0.4559510984 + 11.0088055450 0.6032616642 + 11.0901514168 0.7944785686 + 11.1714972887 0.8329202548 + 11.2528431606 0.7052209284 + 11.3341890325 0.6067184067 + 11.4155349044 0.5639697530 + 11.4968807763 0.5353193849 + 11.5782266482 0.5125554474 + 11.6595725201 0.4987815386 + 11.7409183920 0.5351056180 + 11.8222642639 0.6456216026 + 11.9036101358 0.7811440800 + 11.9849560077 1.0597874988 + 12.0663018796 1.0416349941 + 12.1476477515 1.1439643354 + 12.2289936234 1.3372955552 + 12.3103394953 1.8997364277 + 12.3916853672 2.6862507750 + 12.4730312391 2.1069046507 + 12.5543771110 1.8811869465 + 12.6357229829 2.4315312323 + 12.7170688548 3.1475908370 + 12.7984147267 2.3605327909 + 12.8797605986 2.4782682232 + 12.9611064705 1.1809475433 + 13.0424523424 0.6633312926 + 13.1237982142 0.6018787303 + 13.2051440861 0.5373293695 + 13.2864899580 0.5015966273 + 13.3678358299 0.4144757541 + 13.4491817018 0.4648542915 + 13.5305275737 0.0759434023 + 13.6118734456 0.0000000000 + 13.6932193175 0.0000000000 + 13.7745651894 0.0000000000 + 13.8559110613 0.0000000000 + 13.9372569332 0.0000000000 + 14.0186028051 0.0000000000 + 14.0999486770 0.0000000000 + 14.1812945489 0.0000000000 + 14.2626404208 0.0000000000 + 14.3439862927 0.0000000000 + 14.4253321646 0.0000000000 + 14.5066780365 0.0000000000 + 14.5880239084 0.0000000000 + 14.6693697803 0.0000000000 + 14.7507156522 0.0000000000 + 14.8320615241 0.0000000000 + 14.9134073960 0.0000000000 diff --git a/tests/phonopy.yaml b/tests/phonopy.yaml new file mode 100644 index 00000000..bea1cd2e --- /dev/null +++ b/tests/phonopy.yaml @@ -0,0 +1,784 @@ +phonopy: + version: "2.27.0" + frequency_unit_conversion_factor: 15.633302 + symmetry_tolerance: 1.00000e-03 + +space_group: + type: "Fd-3m" + number: 227 + Hall_symbol: "F 4d 2 3 -1d" + +primitive_matrix: +- [ 1.000000000000000, -0.000000000000000, 0.000000000000000 ] +- [ -0.000000000000000, 1.000000000000000, -0.000000000000000 ] +- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ] + +supercell_matrix: +- [ -2, 3, 3 ] +- [ 2, -3, 3 ] +- [ 2, 3, -3 ] + +primitive_cell: + lattice: + - [ 0.000000004184933, 2.748236761632568, 2.748236765380428 ] # a + - [ 2.748236763535134, 0.000000003520792, 2.748236766044567 ] # b + - [ 2.748236763509155, 2.748236762270724, 0.000000003546765 ] # c + points: + - symbol: Si # 1 + coordinates: [ 0.999999999311446, 0.000000000015968, 0.999999999950894 ] + mass: 28.085500 + - symbol: Si # 2 + coordinates: [ 0.249999999787064, 0.250000000695044, 0.250000000504733 ] + mass: 28.085500 + reciprocal_lattice: # without 2pi + - [ -0.181934834646952, 0.181934834494139, 0.181934834247748 ] # a* + - [ 0.181934834368188, -0.181934834684971, 0.181934834159815 ] # b* + - [ 0.181934834371627, 0.181934834409645, -0.181934834438580 ] # c* + +unit_cell: + lattice: + - [ 0.000000004184932, 2.748236761632567, 2.748236765380429 ] # a + - [ 2.748236763535134, 0.000000003520792, 2.748236766044569 ] # b + - [ 2.748236763509156, 2.748236762270723, 0.000000003546765 ] # c + points: + - symbol: Si # 1 + coordinates: [ -0.000000000688554, 0.000000000015967, -0.000000000049105 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 2 + coordinates: [ 0.249999999787064, 0.250000000695044, 0.250000000504733 ] + mass: 28.085500 + reduced_to: 2 + +supercell: + lattice: + - [ 10.992947045718715, 0.000000008317897, 0.000000008421809 ] # a + - [ 0.000000012476863, 16.489420561147497, 0.000000008647877 ] # b + - [ 0.000000012632730, 0.000000008647907, 16.489420583634697 ] # c + points: + - symbol: Si # 1 + coordinates: [ 0.999999999991716, 0.999999999877057, 0.999999999887902 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 2 + coordinates: [ 0.999999999991716, 0.166666666543724, 0.166666666554569 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 3 + coordinates: [ 0.999999999991716, 0.333333333210390, 0.333333333221235 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 4 + coordinates: [ 0.999999999991716, 0.499999999877057, 0.499999999887902 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 5 + coordinates: [ 0.999999999991716, 0.666666666543724, 0.666666666554569 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 6 + coordinates: [ 0.999999999991716, 0.833333333210390, 0.833333333221235 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 7 + coordinates: [ 0.249999999991716, 0.999999999877057, 0.166666666554569 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 8 + coordinates: [ 0.249999999991716, 0.166666666543724, 0.333333333221235 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 9 + coordinates: [ 0.249999999991716, 0.333333333210390, 0.499999999887902 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 10 + coordinates: [ 0.249999999991716, 0.499999999877057, 0.666666666554569 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 11 + coordinates: [ 0.249999999991716, 0.666666666543724, 0.833333333221235 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 12 + coordinates: [ 0.249999999991716, 0.833333333210390, 0.999999999887902 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 13 + coordinates: [ 0.499999999991716, 0.999999999877057, 0.333333333221235 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 14 + coordinates: [ 0.499999999991716, 0.166666666543724, 0.499999999887902 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 15 + coordinates: [ 0.499999999991716, 0.333333333210390, 0.666666666554569 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 16 + coordinates: [ 0.499999999991716, 0.499999999877057, 0.833333333221235 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 17 + coordinates: [ 0.499999999991716, 0.666666666543724, 0.999999999887902 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 18 + coordinates: [ 0.499999999991716, 0.833333333210390, 0.166666666554569 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 19 + coordinates: [ 0.749999999991716, 0.999999999877057, 0.499999999887902 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 20 + coordinates: [ 0.749999999991716, 0.166666666543724, 0.666666666554569 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 21 + coordinates: [ 0.749999999991716, 0.333333333210390, 0.833333333221235 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 22 + coordinates: [ 0.749999999991716, 0.499999999877057, 0.999999999887902 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 23 + coordinates: [ 0.749999999991716, 0.666666666543724, 0.166666666554569 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 24 + coordinates: [ 0.749999999991716, 0.833333333210390, 0.333333333221235 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 25 + coordinates: [ 0.999999999991716, 0.999999999877057, 0.666666666554569 ] + mass: 28.085500 + reduced_to: 1 + - symbol: Si # 26 + coordinates: [ 0.999999999991716, 0.166666666543724, 0.833333333221235 ] + 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-0.0002357025428890, 0.0004217722469998, -0.0001034812365471 ] + - [ 0.0000308712892967, 0.0000094312145782, 0.0000807051432031 ] + - [ 0.0012393242885442, 0.0012298232343827, -0.0022916332808670 ] + - [ 0.0018241690091815, 0.0032668178705371, -0.0018355949729431 ] + - [ -0.0000594108302731, -0.0008687306968769, -0.0000178559522636 ] + - [ 0.0000210257873019, -0.0003163335266221, 0.0002122712158469 ] + - [ 0.0001135775346263, -0.0000288530838830, 0.0002739463538770 ] + - [ -0.0000569213630131, -0.0000502149705899, -0.0000169742514031 ] + - [ 0.0024571630230577, 0.0016394790159739, -0.0017258197781611 ] + - [ 0.0008604366605173, 0.0009967021095659, -0.0007235314299092 ] + - [ -0.0000000423558829, -0.0000000398107062, -0.0000000433352899 ] + - [ -0.0000000425370930, -0.0000000398008639, -0.0000000434016011 ] + - [ -0.0000000423089957, -0.0000000400195048, -0.0000000433256819 ] + - [ 0.0006012385866399, 0.0004784094079051, -0.0008784231446157 ] + - [ -0.0002729193932332, -0.0002626729965613, -0.0001592438337967 ] + - [ 0.0001085874258400, -0.0001539570916333, -0.0001261665109152 ] + - [ -0.0000000426256896, -0.0000000400061362, -0.0000000434214729 ] + - [ -0.0000000425190420, -0.0000000398133531, -0.0000000433684317 ] + - [ -0.0006471310577630, -0.0006553624135089, -0.0006300464712382 ] + - [ 0.0027788426776395, 0.0017303808817224, 0.0018407430636570 ] + - [ -0.0002837619888989, 0.0002282423456385, 0.0004789716192572 ] + - [ 0.0001146740275936, -0.0000281070342078, -0.0002751073960831 ] + - [ -0.0000000422592685, -0.0000000399233822, -0.0000000433190937 ] + - [ 0.0000178818741062, -0.0003196917840565, -0.0003374696087123 ] + - [ 0.0019720659077140, 0.0037594030458062, 0.0020058903954606 ] + - [ 0.0255540447770852, 0.0266664241315975, -0.0232990293458471 ] + - [ -0.0000765378254842, -0.0001551315604979, 0.0002778407493780 ] + - [ 0.0000148278712869, -0.0003200431285854, 0.0003413762216669 ] + - [ 0.0000353185080173, -0.0008005223722491, -0.0000793968931997 ] + - [ -0.0009548610520705, 0.0017465899596052, -0.0009240022021136 ] + - [ -0.0002740362261798, 0.0002145853760305, -0.0004619330108572 ] + - [ 0.0000307071793808, 0.0000093426646471, -0.0000798715379782 ] + - [ -0.0006530550114852, -0.0006626693601691, 0.0006343562257570 ] + - [ -0.0003386715234975, -0.0005029451350696, 0.0000681021070443 ] + - [ 0.0002140960418849, -0.0001339288243242, -0.0000612066352892 ] + - [ 0.0001085596987683, -0.0001525440195952, 0.0001267407463358 ] + - [ 0.0000339713693069, 0.0000923354149144, -0.0001817897534245 ] + - [ -0.0001564235962657, -0.0000350778640426, 0.0001862977235740 ] + - [ -0.0003898550350632, 0.0001598422510820, 0.0002251387762040 ] + - [ 0.0002158897213059, -0.0001341152278286, 0.0000601605373347 ] + - [ -0.0000000424953226, -0.0000000399874107, -0.0000000434684768 ] + - [ -0.0000000423686398, -0.0000000398561679, -0.0000000433714554 ] + - [ -0.0001561754363527, -0.0000344001782017, -0.0001874223211361 ] + - [ 0.0006052775109201, 0.0004676416188834, 0.0008889584536985 ] + - [ -0.0008886791997614, 0.0015231546623522, 0.0008739406646087 ] + - [ 0.0000224488062988, -0.0003165390661266, -0.0002135100773559 ] + - [ -0.0000000425910749, -0.0000000399712296, -0.0000000435768081 ] + - [ -0.0000754298169117, -0.0001552994245237, -0.0002783038549012 ] + - [ 0.0012723261847569, 0.0012588915663963, 0.0024087671495284 ] + - [ -0.0028488990355140, 0.0082384290119298, -0.0049747918238027 ] diff --git a/tests/quip_test.extxyz b/tests/quip_test.extxyz new file mode 100644 index 00000000..e1e5a80d --- /dev/null +++ b/tests/quip_test.extxyz @@ -0,0 +1,34 @@ + 24 + REF_virial="2.76493290 -0.89020105 0.71775005 -0.89020105 0.55232325 1.22843026 0.71775005 1.22843026 3.62807020" REF_energy=-117.87298620 config_type=bulk gap_rss_group=RSS energy=-117.00574538594456 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="8.12524846 -0.30866347 -0.19433248 -0.40912969 7.65689065 -0.11071315 -0.27042563 -0.58903666 7.32310065" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si -0.24822333 6.99519828 2.57176557 0.37387662 0.16752876 -0.27560715 14 0 -1 0 33 0.14602089 -0.12293866 0.18233279 + Si 0.18911967 4.81749094 0.72308850 -0.06687753 0.14359432 -0.03088354 14 0 -1 0 33 -0.25271389 -0.29145752 -0.13848370 + Si 7.80048530 0.19985411 4.53020121 -0.03524838 -0.20857078 0.08467891 14 -1 0 -1 35 -0.19642063 0.48436553 0.02217467 + Si 0.08307400 2.24040281 6.66156153 0.02927507 0.20826972 0.34343211 14 0 0 -1 36 0.07955440 0.14476408 0.13037339 + Si 2.43568470 5.77836227 0.57741197 -0.23873693 0.10284598 -0.06178493 14 0 -1 0 37 0.54354239 0.26347059 0.55394938 + Si 5.55735357 6.21803441 1.92005356 -0.04500430 -0.00176864 0.03239806 14 -1 -1 0 34 -0.00395290 -0.08833565 0.32248667 + Si 1.18219532 2.66559655 4.58551628 0.11149783 0.11260955 -0.31138252 14 0 0 -1 38 0.11477942 0.17049213 -0.27103590 + Si 6.55498874 2.31727332 4.03367813 -0.08169219 0.06019535 -0.03755093 14 -1 0 -1 38 -0.05422652 0.35862684 0.12060669 + Si 0.53787673 6.33577716 6.54609816 0.29058916 0.40323678 0.20483922 14 0 -1 -1 35 -0.00619952 0.43331569 0.15308454 + Si 6.12678231 0.38200709 0.32047449 0.28573469 -0.07806565 0.00869516 14 -1 0 0 33 0.04118499 0.40470067 -0.25060246 + Si 0.76633553 5.05095178 4.45714597 0.29953142 0.02732331 0.19824425 14 0 -1 -1 34 -0.70329674 -1.22595532 -0.24770602 + Si 5.81610741 2.53411185 1.54455013 -0.33470456 -0.26013179 0.39666280 14 -1 0 0 33 -0.11621652 0.38937546 0.06077966 + Si 2.17799611 0.18444077 5.18294475 -0.03548220 0.11195145 -0.22525153 14 0 0 -1 33 -0.15972201 0.20103066 -0.27352264 + Si 5.77225136 1.87526473 6.31038865 -0.51541232 -0.08001306 -0.06669736 14 -1 0 -1 36 0.05779734 -0.24350285 0.30891479 + Si 2.07581123 6.35071857 2.94336803 0.10059324 -0.16158013 0.05254463 14 0 -1 0 33 0.31604496 -0.30514059 -0.39490005 + Si 5.80688182 4.59129414 0.21898493 0.22681507 -0.05004179 0.05618281 14 -1 -1 0 34 -0.23994793 -0.23498546 0.32357822 + Si 0.10798037 3.01254439 2.34229475 0.22113614 -0.23095138 0.01911617 14 0 0 0 33 0.28568092 -0.16203197 -0.19935293 + Si 6.55699479 4.75476321 3.78563560 -0.00752164 -0.29695045 -0.06625199 14 -1 -1 -1 37 0.04636780 -0.33153309 -0.18317867 + Si 0.39334785 1.00242127 0.90182023 -0.33165967 -0.28318349 -0.14740815 14 0 0 0 35 0.35155086 -0.04483346 0.21808330 + Si 5.49240694 6.12086789 5.42260425 -0.28607966 0.58266019 0.17752512 14 -1 -1 -1 39 -0.15790403 0.25123466 0.10602873 + Si 4.33173970 1.77232398 3.28051436 -0.05377787 -0.01457311 -0.04671871 14 -1 0 0 37 -0.34910675 -0.22216093 -0.53712176 + Si 3.42965113 2.33463062 5.46162553 0.23954650 -0.12857978 -0.41016329 14 0 0 -1 34 0.57785377 0.11292978 -0.24047335 + Si 4.18225806 7.11551986 3.65720440 -0.00829585 0.10853388 -0.15135954 14 -1 -1 -1 37 -0.02278798 0.40018058 -0.24098442 + Si 3.68134483 4.63379913 6.13400585 -0.13810264 -0.23433925 0.25674041 14 -1 -1 -1 31 -0.29788233 -0.34161119 0.47496907 + 6 + REF_virial="-2.46248367 -0.00000000 0.00000000 -0.00000000 -2.46248367 0.00000000 0.00000000 0.00000000 -5.68662457" REF_energy=-29.84327961 config_type=bulk gap_rss_group=RSS energy=-29.514470590893069 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="7.15010967 -0.00000000 0.00000000 -3.57505483 6.19217662 -0.00000000 0.00000000 0.00000000 2.84060438" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 2.38268593 4.12811727 0.23362210 0.01112289 0.00000000 0.00000000 14 -1 -1 0 32 0.01072427 0.00000747 -0.00000000 + Si -1.19134255 6.19158452 0.23362210 -0.00556145 0.00963271 -0.00000000 14 0 -1 0 32 -0.00536861 0.00928378 -0.00000000 + Si -1.19134337 2.06465144 0.23362210 -0.00556145 -0.00963271 0.00000000 14 0 0 0 32 -0.00535569 -0.00929129 -0.00000000 + Si 1.19134337 2.06465144 0.23362210 0.00556145 -0.00963271 -0.00000000 14 0 0 0 32 0.00535571 -0.00929126 0.00000000 + Si -2.38268592 4.12811727 0.23362210 -0.01112289 0.00000000 0.00000000 14 0 -1 0 32 -0.01072429 0.00000750 0.00000000 + Si 1.19134256 6.19158452 0.23362210 0.00556145 0.00963271 0.00000000 14 -1 -1 0 32 0.00536861 0.00928379 -0.00000000 diff --git a/tests/quip_train.extxyz b/tests/quip_train.extxyz new file mode 100644 index 00000000..c8c067fe --- /dev/null +++ b/tests/quip_train.extxyz @@ -0,0 +1,217 @@ + 1 + REF_virial="-0.01493536 0.00000000 -0.00000000 0.00000000 -0.01238371 -0.00000000 -0.00000000 -0.00000000 -0.01474109" REF_energy=-0.84696938 config_type=IsolatedAtom gap_rss_nonperiodic=T energy=-.84696856975434798 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="20.00000000 0.00000000 0.00000000 -0.00000000 20.50000000 0.00000000 0.00000000 0.00000000 21.00000000" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 14 0 0 0 0 0.00000000 0.00000000 0.00000000 + 2 + REF_virial="53.05092973 0.00000000 0.00000000 0.00000000 -0.20781098 -0.00000000 0.00000000 -0.00000000 -0.20737148" REF_energy=2.64963928 config_type=dimer gap_rss_nonperiodic=T energy=2.6495835860240344 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="15.00000000 0.00000000 0.00000000 -0.00000000 15.50000000 0.00000000 0.00000000 0.00000000 16.00000000" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 0.00000000 0.00000000 0.00000000 -35.48083138 0.00000000 -0.00000000 14 0 0 0 1 -35.59666969 0.00000000 0.00000000 + Si 1.50000000 0.00000000 0.00000000 35.48083138 -0.00000000 0.00000000 14 0 0 0 1 35.59666969 0.00000000 0.00000000 + 2 + REF_virial="19.94439369 0.00000000 0.00000000 0.00000000 -0.14483818 -0.00000000 0.00000000 -0.00000000 -0.14376408" REF_energy=-2.82750866 config_type=dimer gap_rss_nonperiodic=T energy=-2.8275914949816960 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="15.00000000 0.00000000 0.00000000 -0.00000000 15.50000000 0.00000000 0.00000000 0.00000000 16.00000000" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 0.00000000 0.00000000 0.00000000 -11.47633874 -0.00000000 -0.00000000 14 0 0 0 1 -12.47256437 0.00000000 0.00000000 + Si 1.75000005 0.00000000 0.00000000 11.47633874 0.00000000 0.00000000 14 0 0 0 1 12.47256437 0.00000000 0.00000000 + 2 + REF_virial="7.14465799 0.00000000 0.00000000 0.00000000 -0.08989529 -0.00000000 0.00000000 -0.00000000 -0.08593611" REF_energy=-4.84248485 config_type=dimer gap_rss_nonperiodic=T energy=-4.8423471652598131 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="15.00000000 0.00000000 0.00000000 -0.00000000 15.50000000 0.00000000 0.00000000 0.00000000 16.00000000" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 0.00000000 0.00000000 0.00000000 -3.61522516 0.00000000 -0.00000000 14 0 0 0 1 -4.10243650 0.00000000 0.00000000 + Si 1.99999995 0.00000000 0.00000000 3.61522516 -0.00000000 0.00000000 14 0 0 0 1 4.10243650 0.00000000 0.00000000 + 8 + REF_virial="-3.18910889 0.00000001 -0.00000413 0.00000001 1.98758485 0.00000058 -0.00000413 0.00000058 5.53188343" REF_energy=-40.13127081 config_type=bulk gap_rss_group=RSS energy=-40.131275572307359 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="5.26905483 -0.00000001 -0.00000236 0.00000001 5.01239795 0.00000210 -2.63453241 -2.50619920 4.96344588" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 1.41377616 -0.68477045 3.72330374 -0.47882457 -0.00723491 -0.10022947 14 -1 0 -1 32 -0.41478054 -0.00178618 -0.12058952 + Si 1.22074632 1.82142774 1.24014121 0.47882457 -0.00723492 0.10022946 14 0 0 0 32 0.41478076 -0.00178562 0.12059070 + Si -1.41378057 -0.68477042 3.72330406 0.47882477 -0.00723491 -0.10022990 14 0 0 -1 32 0.41479331 -0.00178612 -0.12058111 + Si 4.04830300 1.82142776 1.24014089 -0.47882477 -0.00723491 0.10022989 14 -1 0 0 32 -0.41479345 -0.00178555 0.12058230 + Si 1.43337150 1.82016006 3.71418479 -0.63329003 0.00723491 -0.04310573 14 -1 -1 -1 32 -0.57893262 0.00178572 -0.01401362 + Si 1.20115088 4.32635830 1.24926245 0.63329003 0.00723491 0.04310573 14 0 -1 0 32 0.57893254 0.00178607 0.01401250 + Si -1.43337609 1.82016004 3.71418593 0.63329012 0.00723491 -0.04310630 14 0 -1 -1 32 0.57894448 0.00178566 -0.01400664 + Si 4.06789853 4.32635827 1.24926132 -0.63329012 0.00723491 0.04310630 14 -1 -1 0 32 -0.57894450 0.00178601 0.01400538 + 10 + REF_virial="0.59539141 -0.07503410 0.14708524 -0.07503410 0.32875438 -0.05110888 0.14708524 -0.05110888 6.86436711" REF_energy=-50.09871515 config_type=bulk gap_rss_group=RSS energy=-50.098693647383044 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="5.42986252 -1.45821223 -0.16625306 1.46344584 5.45229528 -0.01385579 0.14198243 -0.02356831 4.73641846" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 4.05857275 0.63075711 3.44333031 0.08578628 -0.08124639 -0.00516250 14 -1 0 -1 44 -0.02714603 -0.09083282 -0.00163967 + Si 3.52907137 3.15996311 3.46491577 -0.01113548 -0.09426998 0.00350854 14 0 -1 -1 48 0.05961766 -0.13107027 -0.01461622 + Si 1.60796317 0.15365241 3.51224228 -0.00033803 0.00306791 0.00143192 14 0 0 -1 46 -0.00846049 0.02063795 -0.00449325 + Si 6.04818448 3.67175628 3.39303185 -0.08020182 0.09443517 0.02845523 14 -1 -1 -1 44 0.02591675 0.05318621 0.00917032 + Si 5.81951028 3.09110129 1.02870525 -0.12161539 -0.03376705 -0.01061162 14 -1 -1 0 44 -0.01027608 -0.05701261 -0.01342944 + Si 0.65540860 1.02771667 1.17655733 -0.02974026 -0.08117767 -0.00606003 14 0 0 0 48 -0.07266551 0.03870081 0.01109594 + Si 2.27480654 2.91080038 1.13170662 -0.01024743 -0.00603004 0.00095869 14 0 -1 0 46 -0.02474249 -0.01438725 0.00682967 + Si 4.15367471 1.26974686 1.07318487 0.12445302 0.02542873 -0.01006698 14 -1 0 0 44 0.03370921 0.09050777 0.00488806 + Si 3.89477960 4.79807709 1.09845051 0.03636876 0.09206358 -0.00139414 14 0 -1 0 48 0.11564309 0.08889773 -0.00076360 + Si 1.15127411 2.59425620 3.53562185 0.00667034 0.08149574 -0.00105913 14 0 0 -1 48 -0.09159611 0.00137248 0.00295820 + 12 + REF_virial="4.28066525 -1.22183315 1.90232644 -1.22183315 2.83091779 3.36329180 1.90232644 3.36329180 -0.21313499" REF_energy=-59.04060209 config_type=bulk gap_rss_group=RSS energy=-59.040602693749420 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="4.80071123 -0.36972768 1.50051882 -2.81675385 3.90575087 1.49719529 -2.85244564 -5.06493433 7.85735883" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si -1.64215572 -1.42336623 9.12387310 0.00517749 -0.00095507 0.00218220 14 -1 -1 -1 39 0.01084498 -0.00656148 -0.00419133 + Si -4.04155745 -1.24016334 8.37229438 -0.00055825 -0.00278666 0.00062118 14 0 -1 -1 40 0.00711178 0.00780264 0.00656460 + Si -2.62907711 -3.19291248 7.62556231 0.00172686 0.00292637 -0.00081122 14 0 0 -1 41 -0.01676289 0.00380040 -0.00915539 + Si -0.50070000 0.60833335 1.73080518 0.00142842 0.00047284 -0.00440327 14 0 0 0 40 0.00232684 -0.00125198 0.00422060 + Si -1.90654310 2.56031987 2.47949177 -0.00101138 0.00583540 -0.00685128 14 0 -1 0 40 -0.00300182 0.00705374 0.00181892 + Si 0.49345453 2.37655967 3.23113814 -0.00319447 0.00388563 -0.00511927 14 -1 -1 0 40 0.00099499 -0.00848154 -0.00285345 + Si -1.91504855 -1.92492244 5.66038219 -0.00715495 -0.00693544 0.01133793 14 0 0 -1 40 -0.02081941 -0.00157820 0.00065440 + Si -0.92958962 -0.15650939 7.15853157 0.00217323 -0.00135497 0.01091378 14 -1 -1 -1 40 0.01004674 -0.01443522 0.00182023 + Si -3.32996062 0.02740025 6.40755275 0.00599156 -0.00593645 0.00046364 14 0 -1 -1 40 0.00663934 0.00695710 0.01001015 + Si -0.21780436 1.11032152 5.19630743 -0.00101807 -0.00186165 -0.00840980 14 -1 -1 0 40 0.00500514 -0.00680309 -0.00762107 + Si -1.21039380 -0.65967281 3.69539656 0.00727248 0.00412728 -0.00417758 14 0 0 0 40 -0.00282761 0.00371431 -0.00637153 + Si -2.61648405 1.29210231 4.44245529 -0.01083291 0.00258271 0.00425369 14 0 -1 0 40 0.00044193 0.00978332 0.00510386 + 6 + REF_virial="3.72962716 -0.00000000 0.00000000 -0.00000000 -0.27414841 0.00000000 0.00000000 0.00000000 -1.45237297" REF_energy=-26.89151517 config_type=bulk gap_rss_group=RSS energy=-26.891515395183525 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="4.29071413 -0.00000000 0.00000000 0.00000000 7.43459285 0.00000000 0.00000000 0.00000000 4.20192229" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 4.28689964 2.47821796 2.10096114 0.01111140 -0.00079051 0.00000000 14 -1 0 0 32 0.10717667 -0.00062871 0.00000000 + Si 0.00381449 4.95637489 2.10096114 -0.01111140 0.00079051 -0.00000000 14 0 -1 0 32 -0.10717668 0.00062870 -0.00000000 + Si 2.14917155 6.19551439 2.10096114 -0.01111140 -0.00079051 0.00000000 14 -1 -1 0 32 -0.10717657 -0.00062889 -0.00000000 + Si 2.14154258 1.23907846 2.10096114 0.01111140 0.00079051 -0.00000000 14 0 0 0 32 0.10717648 0.00062879 0.00000000 + Si 0.00000000 0.00000000 2.10096114 0.00000000 0.00000000 -0.00000000 14 0 0 0 32 0.00000000 0.00000001 -0.00000000 + Si 2.14535706 3.71729642 2.10096114 0.00000000 0.00000000 -0.00000000 14 0 0 0 32 0.00000010 0.00000010 0.00000000 + 8 + REF_virial="0.48548837 0.75845823 0.01736847 0.75845823 -1.22949776 1.14790241 0.01736847 1.14790241 -1.02678439" REF_energy=-39.31309917 config_type=bulk gap_rss_group=RSS energy=-39.313152282487899 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="2.58092417 -0.06837628 0.19200237 -1.13028467 5.96749148 -0.24659683 -0.38624564 -1.50256682 9.42961230" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 1.20141690 2.41199376 1.75219180 -0.15625939 -0.23068069 -0.14368404 14 -1 0 0 37 -0.27121662 0.47369168 -0.21182822 + Si -0.45353920 -0.31621914 9.22108310 -0.11613099 0.26900636 -0.33685073 14 0 0 -1 39 0.09357955 0.19167398 -0.53306431 + Si 2.26946843 -0.31832606 4.95307966 0.08037186 0.21553879 -0.43179051 14 -1 0 -1 39 0.12086132 0.19986894 0.03377307 + Si -0.53836923 2.02021227 5.43900371 0.05692884 -0.06144815 0.67825688 14 0 0 -1 36 0.00187713 -0.17341396 0.48454349 + Si 1.02779585 3.38246538 3.95456468 -0.00791593 -0.09829644 -0.07866119 14 -1 -1 0 36 -0.00975919 -0.35017991 -0.10471110 + Si 0.95763703 0.03341982 2.52998147 -0.20467162 -0.02560359 0.51431016 14 0 0 0 41 -0.00692717 0.14872214 0.29578206 + Si 1.32145541 4.68125354 0.46551457 0.10713348 -0.14535489 0.24069822 14 -1 -1 0 37 0.05636044 -0.46746551 0.51822696 + Si -0.87288707 1.72772616 7.88985204 0.24054375 0.07683860 -0.44227879 14 0 -1 -1 35 0.01522454 -0.02289735 -0.48272195 + 16 + REF_virial="-0.08109805 -0.36827685 -0.70617661 -0.36827685 7.28786361 -0.47684215 -0.70617661 -0.47684215 5.66283772" REF_energy=-78.37831617 config_type=bulk gap_rss_group=RSS energy=-78.378317213957530 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="4.98091177 0.14753413 0.57887433 0.04102488 4.71154687 -1.52725083 2.03823517 3.37322121 13.86566952" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 6.10244785 5.35286248 11.15454064 -0.06157980 0.17279710 0.42080859 14 -1 -1 -1 27 -0.05222990 0.13677933 0.46290889 + Si 2.62142575 4.58187368 8.66373985 0.05783789 -0.17851103 -0.43349878 14 0 0 -1 28 0.04281944 -0.12843258 -0.41377374 + Si 0.97600242 5.23286252 1.00181527 0.06890688 -0.11832708 -0.45785488 14 0 -1 0 27 0.07343292 -0.10922523 -0.48077054 + Si 4.42149680 1.29695661 5.01574376 -0.06764988 0.12640260 0.46770803 14 -1 0 0 28 -0.05595335 0.10007364 0.43032317 + Si 0.95880820 2.88031712 1.76312142 0.06025722 -0.17644914 -0.42818279 14 0 0 0 27 0.05447434 -0.13731057 -0.47026405 + Si 4.43818912 3.64941381 4.25301471 -0.05771054 0.17825125 0.44158294 14 -1 -1 0 28 -0.04179648 0.12677843 0.42130290 + Si 6.08529720 3.00009996 11.91507463 -0.07210400 0.11847715 0.46102763 14 -1 0 -1 27 -0.07891932 0.11193221 0.48358130 + Si 2.63726904 6.93429443 7.90241128 0.06862452 -0.12215754 -0.47330329 14 0 -1 -1 28 0.05669014 -0.10152154 -0.43419836 + Si 1.94746447 3.57659387 3.96429613 -0.05713741 0.17547081 0.43609593 14 0 -1 0 28 -0.04329413 0.12717521 0.41981598 + Si 3.44936392 2.95494101 2.05303176 0.05535279 -0.17870359 -0.43178808 14 -1 0 0 27 0.05099743 -0.13806821 -0.47490803 + Si 5.12728687 7.00764532 8.19162132 0.07507044 -0.12120689 -0.47047255 14 -1 -1 -1 28 0.05956480 -0.10034744 -0.42867324 + Si 3.59458737 2.92570944 11.62513871 -0.06818095 0.12119416 0.46587719 14 0 0 -1 27 -0.07388383 0.11252988 0.48757232 + Si 5.11216498 4.65485800 8.95211737 0.05767392 -0.17516932 -0.42671193 14 -1 0 -1 28 0.04603149 -0.12794750 -0.41131278 + Si 3.61191020 5.27860876 10.86475792 -0.05629657 0.17376487 0.42340439 14 0 -1 -1 27 -0.05028933 0.13758099 0.46762574 + Si 1.93097999 1.22388079 4.72617205 -0.06865056 0.12486285 0.46697309 14 0 0 0 28 -0.05635793 0.09966762 0.42643148 + Si 3.46668048 5.30749999 1.29174732 0.06558605 -0.12069618 -0.46166550 14 -1 -1 0 27 0.06871371 -0.10966425 -0.48566105 + 8 + REF_virial="8.95522186 -0.11427578 0.00000023 -0.11427578 8.95522439 0.00000112 0.00000023 0.00000112 -8.31461468" REF_energy=-38.52940363 config_type=bulk gap_rss_group=RSS energy=-38.529400512873025 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="5.51937174 -0.00931175 -0.00000003 -0.00931186 5.51937252 -0.00000019 -0.00000020 -0.00000103 5.97620769" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 1.11173647 2.75322403 1.33737478 0.84024073 0.03216029 -0.34792810 14 0 0 0 28 0.71639131 0.01938463 -0.22307418 + Si 4.39832337 2.75683672 1.33737476 -0.84024070 -0.03216017 -0.34792809 14 -1 -1 0 28 -0.71639181 -0.01938484 -0.22307333 + Si 2.75671775 1.11175333 4.63883276 -0.02623634 0.83974882 0.34792807 14 0 0 -1 28 -0.03730443 0.71618775 0.22307010 + Si 2.75334176 4.39830546 4.63883264 0.02623631 -0.83974894 0.34792812 14 -1 -1 -1 28 0.03730458 -0.71618571 0.22307505 + Si 1.11175409 2.75671746 4.63883271 0.83974875 -0.02623637 0.34792809 14 0 0 -1 28 0.71618569 -0.03730439 0.22307333 + Si 4.39830543 2.75334132 4.63883269 -0.83974877 0.02623625 0.34792810 14 -1 -1 -1 28 -0.71618530 0.03730412 0.22307416 + Si 2.75683631 4.39832425 1.33737471 -0.03216020 -0.84024077 -0.34792807 14 -1 -1 0 28 -0.01938443 -0.71639597 -0.22307008 + Si 2.75322353 1.11173644 1.33737483 0.03216022 0.84024089 -0.34792812 14 0 0 0 28 0.01938439 0.71639441 -0.22307504 + 6 + REF_virial="-0.93208543 -0.12604263 0.00000015 -0.12604263 -0.95505408 0.00000017 0.00000015 0.00000017 5.05865783" REF_energy=-32.14095120 config_type=bulk gap_rss_group=RSS energy=-32.140963127674695 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="3.97656161 0.18613281 -0.00000015 -0.17546340 3.97704664 -0.00000015 -1.90054894 -2.08158954 7.57671708" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 1.90054919 2.08158991 5.05114450 -0.00000000 -0.00000000 0.00000000 14 -1 -1 -1 30 0.00000035 -0.00000038 -0.00000051 + Si -0.00000001 0.00000008 2.52557228 0.00000000 -0.00000000 0.00000000 14 0 0 0 30 0.00000053 -0.00000032 0.00000066 + Si -0.08773161 1.98852333 1.26278611 -0.00000000 -0.00000000 -0.00000000 14 0 -1 0 30 -0.00000041 0.00000035 -0.00000066 + Si -0.08773154 1.98852342 6.31393067 0.00000000 0.00000000 0.00000000 14 0 -1 -1 30 -0.00000032 0.00000037 0.00000051 + Si 1.90054915 2.08158969 -0.00000015 -0.00000000 0.00000000 -0.00000000 14 -1 0 0 30 -0.00000003 0.00000000 0.00000007 + Si 1.98828085 0.09306654 3.78835839 0.00000000 0.00000000 0.00000000 14 -1 0 -1 30 -0.00000011 -0.00000003 -0.00000007 + 10 + REF_virial="2.94416527 -0.84595847 1.53657087 -0.84595847 0.46610525 0.22632769 1.53657087 0.22632769 0.85474501" REF_energy=-49.60236399 config_type=bulk gap_rss_group=RSS energy=-49.602356012252841 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="4.02651667 -0.03003728 0.26625331 -0.03477487 3.80288797 -0.37408008 0.50274786 -0.63845713 12.86390752" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 1.95853534 0.35920617 11.20506040 -0.14804561 -0.14086932 -0.67170059 14 0 0 -1 30 -0.22988661 -0.10014226 -0.55153590 + Si 3.98038392 0.35033078 12.70882473 -0.00937004 -0.04908770 0.46841767 14 -1 0 -1 30 -0.27861820 -0.37781456 0.53746515 + Si 0.87283440 3.37930362 1.77391915 0.30601708 -0.05951895 0.21746379 14 0 -1 0 34 0.30250815 0.04605396 0.02480132 + Si 3.53692542 1.46583451 2.19215550 0.13035598 -0.15166720 0.12178552 14 -1 0 0 35 0.21567926 -0.09586639 0.27712016 + Si 2.15386164 0.55276184 3.92528337 0.06155990 -0.07783198 -0.63537966 14 0 0 0 36 0.01457532 -0.01523698 -0.44882893 + Si 0.82868038 1.72614262 5.46489077 -0.01787177 0.19598865 -0.29498024 14 0 -1 0 31 -0.23623307 0.03208458 -0.13426029 + Si 3.52621997 0.89042433 7.79354335 0.01141400 0.13605153 0.55896679 14 -1 0 -1 29 -0.20629733 0.45239365 0.19437373 + Si 1.99554814 2.74857735 7.26820108 0.04166545 0.02304160 0.42148189 14 0 -1 -1 28 0.12122354 -0.24959376 0.39651463 + Si 2.46307589 2.30932442 12.52312370 -0.21718659 0.38549642 0.19103794 14 0 -1 -1 32 -0.01620590 0.34151925 -0.02651798 + Si 3.40362807 3.45725900 5.30344207 -0.15853839 -0.26160305 -0.37709310 14 -1 -1 0 33 0.31325484 -0.03339748 -0.26913189 + 10 + REF_virial="47.92331766 -0.00000003 0.00000003 -0.00000003 23.27278076 0.00000000 0.00000003 0.00000000 23.27278076" REF_energy=-44.96545070 config_type=bulk gap_rss_group=RSS energy=-44.965450259566708 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="3.30744648 -0.00000000 0.00000000 -0.00000001 6.91054233 0.00000000 0.00000001 0.00000000 6.91054233" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 1.39276747 2.12602413 4.51335467 0.71225340 -0.57706029 0.20574536 14 0 0 -1 44 0.87920664 -0.68754175 0.21425823 + Si 1.39276746 4.78451820 2.39718766 0.71225339 0.57706029 -0.20574536 14 0 -1 0 44 0.87920673 0.68754182 -0.21425830 + Si 1.91467901 2.39718766 2.12602413 -0.71225339 -0.20574536 -0.57706029 14 -1 0 0 44 -0.87920657 -0.21425819 -0.68754170 + Si 1.91467901 4.51335467 4.78451820 -0.71225339 0.20574536 0.57706029 14 -1 -1 -1 44 -0.87920672 0.21425828 0.68754180 + Si 0.26095577 5.58129530 5.85245883 -0.71225339 -0.57706029 -0.20574536 14 0 -1 -1 44 -0.87920672 -0.68754182 -0.21425830 + Si 0.26095577 1.32924703 1.05808350 -0.71225339 0.57706029 0.20574536 14 0 0 0 44 -0.87920670 0.68754183 0.21425830 + Si 3.04649070 5.85245883 1.32924703 0.71225340 -0.20574536 0.57706029 14 -1 -1 0 44 0.87920671 -0.21425831 0.68754183 + Si 3.04649071 1.05808350 5.58129530 0.71225339 0.20574536 -0.57706029 14 -1 0 -1 44 0.87920678 0.21425837 -0.68754189 + Si 1.65372324 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 -1 0 0 46 -0.00000007 -0.00000006 0.00000007 + Si 0.00000000 3.45527117 3.45527117 0.00000000 0.00000000 -0.00000000 14 0 -1 -1 46 -0.00000007 -0.00000017 -0.00000003 + 12 + REF_virial="4.61089890 2.25266357 1.42215418 2.25266357 0.99739004 0.10819334 1.42215418 0.10819334 2.01483872" REF_energy=-53.27588407 config_type=bulk gap_rss_group=RSS energy=-53.275885211442485 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="7.44576406 -5.68807045 2.79902739 -2.37489245 10.39195149 -2.83051654 -3.05916873 0.62158018 5.15436842" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 1.89983263 5.60403608 -0.83795992 0.67221819 0.67746552 -1.38337514 14 -1 -1 0 18 0.84508284 0.64742575 -1.59415167 + Si 0.44950362 4.60542196 1.97750987 -0.67263488 -0.67030562 1.38233731 14 0 -1 0 18 -0.85800666 -0.64365078 1.57387564 + Si 2.64895246 5.38802504 1.46010621 1.01043203 0.03243984 0.64882345 14 -1 -1 0 20 0.86781673 0.07358620 0.57651656 + Si -0.30260098 4.82603284 -0.31659694 -0.99585865 -0.05617268 -0.64257070 14 0 -1 0 20 -0.84047752 -0.05972445 -0.56458351 + Si 2.17687773 0.85172501 5.19080192 1.25815986 0.44505440 0.74368684 14 -1 0 -1 18 1.47302541 0.51990157 0.48565398 + Si -0.50237984 -0.41251860 3.91426975 -1.27147798 -0.42795414 -0.74394295 14 0 0 -1 18 -1.50346657 -0.50707722 -0.46159578 + Si 0.74201275 1.53434256 3.41741422 -0.34702631 1.27952766 -0.64629233 14 0 0 -1 15 -0.39514611 1.12723325 -0.53458776 + Si 0.93432608 -1.09722061 5.68696704 0.33823362 -1.26581974 0.65544042 14 -1 0 -1 15 0.39863106 -1.11974392 0.48290574 + Si 2.92467281 0.46883647 0.56570013 -0.71675885 0.87121655 0.46466966 14 0 0 0 20 -0.88265543 0.55487174 0.61970031 + Si 1.68487834 3.52282284 0.25929636 0.36594845 -1.26837441 0.04881366 14 0 -1 0 16 0.26534075 -1.30268974 0.01652976 + Si 0.66646329 6.69027235 0.88019669 -0.37657524 1.26654652 -0.04811533 14 -1 -1 0 16 -0.29162319 1.28467653 0.00216376 + Si 1.80684715 -0.65058875 3.38520192 0.73533975 -0.88362390 -0.47947491 14 -1 0 0 20 0.92147869 -0.57480893 -0.60242702 + 20 + REF_virial="2.47551563 -1.44923750 -0.81909972 -1.44923750 -0.65109529 0.28728675 -0.81909972 0.28728675 3.32065920" REF_energy=-105.19663549 config_type=bulk gap_rss_group=RSS energy=-105.19662001451593 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="3.52315916 -1.42275765 -0.02168133 -1.73938417 11.26910579 -0.91417390 -4.87426927 -2.56915799 11.19787026" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si -2.76660067 5.92702729 9.35583864 0.05170268 0.01245841 -0.17776079 14 -1 -1 -1 32 -0.07702885 0.09984143 0.15208503 + Si -5.07668459 5.33467374 9.40017021 -0.37152614 0.11176905 0.05827164 14 0 -1 -1 31 -0.48971702 -0.07700430 0.17339500 + Si -0.99783587 0.62818200 4.02499900 0.27435676 0.13170361 -0.03854337 14 0 0 0 33 0.08082640 0.17187970 0.11555422 + Si -2.91997115 6.53656185 7.11066776 0.02640630 -0.14180480 0.24360411 14 -1 -1 -1 30 -0.09880287 -0.17350906 -0.14037773 + Si -0.53571886 -0.01327015 1.79300544 0.07258794 -0.91128386 0.19980400 14 0 0 0 32 0.29591515 -0.44337970 -0.04748139 + Si 1.52615305 3.55187314 0.62013334 -0.12921455 -0.37101389 -0.38869381 14 -1 0 0 30 -0.26413693 -0.42314162 -0.36608993 + Si -4.24833440 8.35953796 6.50238814 -0.34003102 -0.40816059 0.11396764 14 0 -1 -1 31 -0.17594046 -0.16792574 -0.19022408 + Si 1.06334983 7.26846792 1.14586583 0.35473730 0.70470674 0.17363907 14 -1 -1 0 31 0.43851483 0.87589794 0.09990490 + Si -3.25596949 0.81267406 7.47391701 0.25995518 -0.18615853 0.40703650 14 0 0 -1 31 0.25787302 -0.29975086 0.43906582 + Si 1.56175880 0.04634933 0.61809292 -0.41376523 -0.42980416 -0.09855338 14 -1 0 0 33 -0.16230521 -0.40646863 -0.08745913 + Si -3.74904912 4.46233917 6.29243330 -0.16331450 0.52879618 -0.07819768 14 0 -1 -1 32 -0.14408194 0.33474984 0.01661547 + Si -2.30898612 2.93249756 7.37220267 0.37204740 0.17300849 0.04811441 14 -1 0 -1 33 0.32068929 0.31155059 -0.02960143 + Si -2.02294257 -0.72082561 10.85166622 0.04569314 -0.12651094 0.44999485 14 -1 0 -1 32 0.00615767 -0.17247723 0.37443855 + Si -1.93457459 4.64469147 3.00613611 0.23957258 0.14280133 0.94943835 14 0 0 0 32 0.30613794 0.16898351 0.67682543 + Si -0.85800384 6.59070657 4.13449010 -0.28648890 -0.06620887 -0.20178049 14 -1 -1 0 30 -0.58118674 -0.06337197 -0.18208024 + Si -1.88736422 -0.85013955 8.46790369 0.15635465 0.24019795 -0.80850946 14 -1 0 -1 32 0.37009940 0.43758049 -0.27249048 + Si -2.21087804 8.36025868 3.47732188 0.02384824 0.27181088 -0.51502372 14 0 -1 0 30 0.25074975 0.26847125 -0.37136527 + Si 0.44620187 -0.87838442 5.12313330 -0.51941315 -0.10796711 -0.20447339 14 -1 0 0 32 -0.33956104 -0.15835618 -0.21807059 + Si -0.55513649 2.93692984 3.93453375 0.50697107 -0.07085709 0.01632749 14 -1 0 0 31 0.31252185 -0.17420264 0.02923597 + Si -1.04396342 7.05312028 0.22517684 -0.16047976 0.50251720 -0.14866198 14 0 -1 0 34 -0.30672424 -0.10936682 -0.17188012 + 6 + REF_virial="1.55362348 -0.37580384 -0.28257796 -0.37580384 0.80026556 1.40013803 -0.28257796 1.40013803 0.01860022" REF_energy=-29.46086366 config_type=bulk gap_rss_group=RSS energy=-29.460864551850825 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="5.42418757 -0.00018598 0.00034849 2.71185830 4.66247679 1.20625695 2.71247320 2.40130321 4.17331999" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 5.42418463 5.84774108 4.73105319 0.01030363 -0.05757065 0.01069154 14 0 -1 -1 45 -0.00011904 -0.10366880 0.08298450 + Si 5.42433444 1.21585364 0.64887118 -0.01030363 0.05757065 -0.01069154 14 -1 0 0 45 0.00011890 0.10366949 -0.08297734 + Si 8.13643431 6.11454638 4.38045388 0.00921198 -0.00400893 -0.06265867 14 -1 -1 -1 45 -0.00051112 0.05060598 -0.12386700 + Si 2.71208471 0.94904657 0.99947134 -0.00921198 0.00400893 0.06265867 14 0 0 0 45 0.00051113 -0.05060073 0.12386276 + Si 6.77995352 3.53190676 2.69024815 -0.00112582 -0.00611359 0.00864950 14 -1 -1 -1 46 -0.00529628 0.00126126 0.00204057 + Si 4.06856555 3.53168763 2.68967855 0.00112582 0.00611359 -0.00864950 14 0 0 0 46 0.00529641 -0.00126719 -0.00204349 + 12 + REF_virial="4.01872642 -0.74566563 0.89860562 -0.74566563 0.44412768 -0.23436493 0.89860562 -0.23436493 2.76559985" REF_energy=-62.34714412 config_type=bulk gap_rss_group=RSS energy=-62.347118717220354 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="3.65280141 0.55656204 -0.45524310 -0.22646078 6.90537864 -0.37965590 2.32757741 4.35577870 8.62193588" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 0.66139331 5.88445568 -0.27780208 -0.13069471 0.13740980 -0.28348961 14 0 -1 0 31 -0.21215928 0.13777835 -0.35022597 + Si 0.85114305 3.89585216 0.94011399 -0.39549034 -0.08727275 0.32107222 14 0 0 0 36 -0.34218708 0.00549095 0.61999613 + Si 2.95488448 9.26613422 6.16989880 -0.27533575 0.15088892 0.17020061 14 0 -1 -1 35 -0.20220713 0.11872393 0.46598006 + Si 2.09952749 7.75620236 2.42943765 0.24096944 0.21614137 0.01737236 14 0 -1 0 34 0.12372567 0.03190128 -0.11142208 + Si 4.02173977 2.40585045 3.11462605 -0.08305962 0.39550283 0.27572931 14 -1 0 0 33 0.07880549 0.43462523 0.70116659 + Si 2.83868588 4.20589392 2.09699966 0.28855926 -0.38283547 0.21108253 14 -1 0 0 35 -0.04770588 -0.29911113 0.27019704 + Si 5.80904187 6.97061653 7.92602691 -0.09862323 0.12012778 -0.10850605 14 -1 0 -1 35 0.01194721 -0.11445263 -0.53402638 + Si 2.32978430 5.82204615 3.73115638 0.00353391 -0.20407071 -0.08874429 14 0 -1 0 31 0.18761322 -0.20888652 -0.45600265 + Si 2.36966784 7.50297432 0.07263962 0.38277358 -0.22248720 -0.10797456 14 -1 -1 0 32 0.13735880 -0.17525347 -0.13862302 + Si 4.35186537 5.75155048 4.86463988 -0.02259921 -0.14388593 -0.18299022 14 -1 0 -1 33 0.07337373 -0.08849209 -0.11302348 + Si 3.75862331 7.06096622 6.72913876 0.04656748 0.26280471 0.00674433 14 -1 0 -1 36 0.10163090 0.28771453 -0.19496918 + Si 4.71030021 3.41217699 5.18423509 0.04339920 -0.24232335 -0.23049665 14 -1 0 -1 33 0.08980435 -0.13003842 -0.15904704 + 8 + REF_virial="3.16979285 0.89948511 -0.88492594 0.89948511 8.81919168 -1.00876930 -0.88492594 -1.00876930 2.56378435" REF_energy=-42.09051044 config_type=bulk gap_rss_group=RSS energy=-42.090506317155267 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="6.62029269 -0.38760303 -0.04036681 0.18934621 3.68392549 -0.14829655 0.18159082 0.29465939 6.70784701" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 4.64002514 0.01919058 6.20830229 0.37817695 0.24743431 0.03108503 14 -1 0 -1 33 0.33143854 0.36223055 0.07937498 + Si 2.49517558 3.80824396 6.03791958 0.04496591 0.69840672 -0.11310536 14 0 -1 -1 33 0.06917176 0.76119628 -0.03030209 + Si 1.31982482 1.80814299 0.39154021 -0.46206365 -0.64065454 0.45948754 14 0 -1 0 33 -0.57409023 -0.82969398 0.41857095 + Si 5.56959802 1.57708237 0.39233296 -0.09995643 -0.31671874 -0.30027675 14 -1 -1 0 33 -0.04011086 -0.29513017 -0.17278276 + Si 4.76458877 3.57392300 3.70437605 0.25063717 0.07120411 -0.27656881 14 -1 -1 -1 33 0.34649407 0.01503572 -0.46652202 + Si 2.42392250 3.71642322 3.68956050 -0.16257460 0.13974576 -0.20234534 14 0 -1 -1 33 -0.15525818 0.18342425 -0.08114433 + Si 1.34659842 1.89866949 2.77466517 -0.04776429 -0.14204320 -0.00326136 14 0 -1 0 33 -0.05584953 -0.09795015 -0.06568188 + Si 5.59453189 1.64617724 2.72974137 0.09857894 -0.05737442 0.40498506 14 -1 0 0 33 0.07820443 -0.09911250 0.31848716 + 18 + REF_virial="0.90182017 -0.37260356 -0.20783717 -0.37260356 5.83826998 1.06906210 -0.20783717 1.06906210 5.56673247" REF_energy=-88.67168828 config_type=bulk gap_rss_group=RSS energy=-88.671689991513389 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="3.56624534 -0.52478229 0.96895177 0.95302038 10.02075072 0.72941627 -2.47155676 -4.60172580 8.12684322" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 + Si 2.25651015 3.39946048 7.90199346 -0.58589446 -0.02887215 0.61925891 14 -1 -1 -1 39 -0.41487961 -0.21444768 0.78261493 + Si 3.21403613 1.48926456 1.02993020 -0.18548936 0.25981132 -0.10045628 14 -1 0 0 37 -0.47005391 0.37379367 -0.08795974 + Si 0.53428006 -0.99536562 2.06747152 -0.06325794 -0.25567627 -0.42499306 14 0 0 0 34 -0.01055281 -0.31913819 0.07263565 + Si 1.00904777 1.26935000 1.82915677 0.09449135 0.51059093 0.00762235 14 0 0 0 36 0.27016633 0.45895311 0.09049534 + Si -0.06586253 3.20374132 8.86264283 0.53568063 0.13840747 -0.35981223 14 0 -1 -1 37 0.24775596 -0.01394659 -0.65425211 + Si 1.85645224 5.82317425 7.80938853 0.12159010 -0.23030459 -0.47361512 14 -1 -1 -1 37 0.06120062 -0.11498383 -0.34489739 + Si -0.64287519 1.82968449 5.50173415 -0.08178335 -0.35809888 0.36958356 14 0 0 -1 39 -0.28329810 -0.10710354 -0.18877258 + Si 0.83164138 -0.79979267 8.37061286 0.27222889 -0.18759938 0.20685111 14 -1 0 -1 35 0.45915595 0.04111415 -0.16212714 + Si -0.14498158 -0.95514318 4.54100173 -0.45500788 0.03973595 0.18004045 14 0 0 -1 39 -0.17692848 -0.09916094 0.28765413 + Si 0.96464973 2.99202535 3.49932461 0.70351752 -0.08182760 0.00219299 14 0 0 0 36 0.61353803 -0.37240988 -0.20500710 + Si 1.81142949 5.86776010 2.04932356 -0.10185023 -0.48973788 -0.11645231 14 0 -1 0 36 -0.25856066 -0.31468291 0.14072817 + Si 2.65251614 5.80914654 5.50056093 -0.23688981 0.06001275 0.27595462 14 -1 -1 0 37 -0.42379870 0.15238077 0.22360895 + Si 3.26818021 4.09252090 2.74832645 0.14330367 0.55597695 -0.05584555 14 -1 -1 0 37 0.07886729 0.50568669 0.06351087 + Si 1.24329915 6.97245201 4.02444551 0.39770620 0.08862257 0.40748528 14 0 -1 0 35 0.49564716 0.01921756 0.40811029 + Si 2.59345540 3.47334326 5.33721476 -0.64001565 0.08690011 -0.30825587 14 -1 -1 0 38 -0.34576726 0.25787402 -0.16748110 + Si -0.67934187 0.86692032 7.67884601 -0.40275244 -0.04583110 -0.04530678 14 0 0 -1 35 0.04307513 -0.55912928 0.04726397 + Si 1.19748719 -1.86194468 6.27566203 0.17835961 0.03444546 -0.12125754 14 -1 0 -1 36 0.14213786 0.13367761 -0.27890002 + Si 1.39574702 0.85549931 4.72144038 0.30606316 -0.09655567 -0.06299452 14 -1 0 0 35 -0.02770483 0.17230527 -0.02722513 diff --git a/tests/test.extxyz b/tests/test.extxyz new file mode 100644 index 00000000..f5cfc84f --- /dev/null +++ b/tests/test.extxyz @@ -0,0 +1,34 @@ +24 +Lattice="8.12524846 -0.30866347 -0.19433248 -0.40912969 7.65689065 -0.11071315 -0.27042563 -0.58903666 7.32310065" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="2.7649329010836623 -0.8902010548689393 0.7177500496586344 -0.8902010548689393 0.552323254940376 1.2284302622663703 0.7177500496586344 1.2284302622663703 3.628070197800912" REF_energy=-117.8729862 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si -0.24822333 6.99519828 2.57176557 0.37387662 0.16752876 -0.27560715 +Si 0.18911967 4.81749094 0.72308850 -0.06687753 0.14359432 -0.03088354 +Si 7.80048530 0.19985411 4.53020121 -0.03524838 -0.20857078 0.08467891 +Si 0.08307400 2.24040281 6.66156153 0.02927507 0.20826972 0.34343211 +Si 2.43568470 5.77836227 0.57741197 -0.23873693 0.10284598 -0.06178493 +Si 5.55735357 6.21803441 1.92005356 -0.04500430 -0.00176864 0.03239806 +Si 1.18219532 2.66559655 4.58551628 0.11149783 0.11260955 -0.31138252 +Si 6.55498874 2.31727332 4.03367813 -0.08169219 0.06019535 -0.03755093 +Si 0.53787673 6.33577716 6.54609816 0.29058916 0.40323678 0.20483922 +Si 6.12678231 0.38200709 0.32047449 0.28573469 -0.07806565 0.00869516 +Si 0.76633553 5.05095178 4.45714597 0.29953142 0.02732331 0.19824425 +Si 5.81610741 2.53411185 1.54455013 -0.33470456 -0.26013179 0.39666280 +Si 2.17799611 0.18444077 5.18294475 -0.03548220 0.11195145 -0.22525153 +Si 5.77225136 1.87526473 6.31038865 -0.51541232 -0.08001306 -0.06669736 +Si 2.07581123 6.35071857 2.94336803 0.10059324 -0.16158013 0.05254463 +Si 5.80688182 4.59129414 0.21898493 0.22681507 -0.05004179 0.05618281 +Si 0.10798037 3.01254439 2.34229475 0.22113614 -0.23095138 0.01911617 +Si 6.55699479 4.75476321 3.78563560 -0.00752164 -0.29695045 -0.06625199 +Si 0.39334785 1.00242127 0.90182023 -0.33165967 -0.28318349 -0.14740815 +Si 5.49240694 6.12086789 5.42260425 -0.28607966 0.58266019 0.17752512 +Si 4.33173970 1.77232398 3.28051436 -0.05377787 -0.01457311 -0.04671871 +Si 3.42965113 2.33463062 5.46162553 0.23954650 -0.12857978 -0.41016329 +Si 4.18225806 7.11551986 3.65720440 -0.00829585 0.10853388 -0.15135954 +Si 3.68134483 4.63379913 6.13400585 -0.13810264 -0.23433925 0.25674041 +6 +Lattice="7.15010967 -0.0 0.0 -3.57505483 6.19217662 -0.0 0.0 0.0 2.84060438" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="-2.4624836697284413 -2.354928118676152e-09 0.0 -2.354928118676152e-09 -2.462483674438298 0.0 0.0 0.0 -5.686624573073862" REF_energy=-29.84327961 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si 2.38268593 4.12811727 0.23362210 0.01112289 0.00000000 0.00000000 +Si -1.19134255 6.19158452 0.23362210 -0.00556145 0.00963271 -0.00000000 +Si -1.19134337 2.06465144 0.23362210 -0.00556145 -0.00963271 0.00000000 +Si 1.19134337 2.06465144 0.23362210 0.00556145 -0.00963271 -0.00000000 +Si -2.38268592 4.12811727 0.23362210 -0.01112289 0.00000000 0.00000000 +Si 1.19134256 6.19158452 0.23362210 0.00556145 0.00963271 0.00000000 diff --git a/tests/train.extxyz b/tests/train.extxyz new file mode 100644 index 00000000..0fae90a3 --- /dev/null +++ b/tests/train.extxyz @@ -0,0 +1,217 @@ +1 +Lattice="20.0 0.0 0.0 -0.0 20.5 0.0 0.0 0.0 21.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="-0.01493535974083289 0.0 -0.0 0.0 -0.012383705855159112 -0.0 -0.0 -0.0 -0.014741091833063403" REF_energy=-0.84696938 config_type=IsolatedAtom gap_rss_nonperiodic=T pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 +2 +Lattice="15.0 0.0 0.0 -0.0 15.5 0.0 0.0 0.0 16.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="53.050929730306045 0.0 0.0 0.0 -0.20781098093526743 -0.0 0.0 -0.0 -0.20737147957764032" REF_energy=2.64963928 config_type=dimer gap_rss_nonperiodic=T pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 -35.48083138 0.00000000 -0.00000000 +Si 1.50000000 0.00000000 0.00000000 35.48083138 -0.00000000 0.00000000 +2 +Lattice="15.0 0.0 0.0 -0.0 15.5 0.0 0.0 0.0 16.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="19.94439368641173 0.0 0.0 0.0 -0.1448381843720385 -0.0 0.0 -0.0 -0.14376407732437685" REF_energy=-2.82750866 config_type=dimer gap_rss_nonperiodic=T pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 -11.47633874 -0.00000000 -0.00000000 +Si 1.75000005 0.00000000 0.00000000 11.47633874 0.00000000 0.00000000 +2 +Lattice="15.0 0.0 0.0 -0.0 15.5 0.0 0.0 0.0 16.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="7.144657986261386 0.0 0.0 0.0 -0.08989529052551257 -0.0 0.0 -0.0 -0.08593610979746484" REF_energy=-4.84248485 config_type=dimer gap_rss_nonperiodic=T pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 -3.61522516 0.00000000 -0.00000000 +Si 1.99999995 0.00000000 0.00000000 3.61522516 -0.00000000 0.00000000 +8 +Lattice="5.26905483 -1e-08 -2.36e-06 1e-08 5.01239795 2.1e-06 -2.63453241 -2.5061992 4.96344588" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="-3.1891088937741277 9.818211808483856e-09 -4.1334671713717025e-06 9.818211808483856e-09 1.9875848517395978 5.760017594310529e-07 -4.1334671713717025e-06 5.760017594310529e-07 5.531883428006832" REF_energy=-40.13127081 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si 1.41377616 -0.68477045 3.72330374 -0.47882457 -0.00723491 -0.10022947 +Si 1.22074632 1.82142774 1.24014121 0.47882457 -0.00723492 0.10022946 +Si -1.41378057 -0.68477042 3.72330406 0.47882477 -0.00723491 -0.10022990 +Si 4.04830300 1.82142776 1.24014089 -0.47882477 -0.00723491 0.10022989 +Si 1.43337150 1.82016006 3.71418479 -0.63329003 0.00723491 -0.04310573 +Si 1.20115088 4.32635830 1.24926245 0.63329003 0.00723491 0.04310573 +Si -1.43337609 1.82016004 3.71418593 0.63329012 0.00723491 -0.04310630 +Si 4.06789853 4.32635827 1.24926132 -0.63329012 0.00723491 0.04310630 +10 +Lattice="5.42986252 -1.45821223 -0.16625306 1.46344584 5.45229528 -0.01385579 0.14198243 -0.02356831 4.73641846" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="0.5953914147598374 -0.07503409501128151 0.1470852395151677 -0.07503409501128151 0.32875437828631915 -0.05110888190606636 0.1470852395151677 -0.05110888190606636 6.864367107115149" REF_energy=-50.09871515 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si 4.05857275 0.63075711 3.44333031 0.08578628 -0.08124639 -0.00516250 +Si 3.52907137 3.15996311 3.46491577 -0.01113548 -0.09426998 0.00350854 +Si 1.60796317 0.15365241 3.51224228 -0.00033803 0.00306791 0.00143192 +Si 6.04818448 3.67175628 3.39303185 -0.08020182 0.09443517 0.02845523 +Si 5.81951028 3.09110129 1.02870525 -0.12161539 -0.03376705 -0.01061162 +Si 0.65540860 1.02771667 1.17655733 -0.02974026 -0.08117767 -0.00606003 +Si 2.27480654 2.91080038 1.13170662 -0.01024743 -0.00603004 0.00095869 +Si 4.15367471 1.26974686 1.07318487 0.12445302 0.02542873 -0.01006698 +Si 3.89477960 4.79807709 1.09845051 0.03636876 0.09206358 -0.00139414 +Si 1.15127411 2.59425620 3.53562185 0.00667034 0.08149574 -0.00105913 +12 +Lattice="4.80071123 -0.36972768 1.50051882 -2.81675385 3.90575087 1.49719529 -2.85244564 -5.06493433 7.85735883" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="4.280665252774883 -1.221833153973699 1.9023264442447756 -1.221833153973699 2.8309177879207525 3.363291795551954 1.9023264442447756 3.363291795551954 -0.2131349858222546" REF_energy=-59.04060209 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si -1.64215572 -1.42336623 9.12387310 0.00517749 -0.00095507 0.00218220 +Si -4.04155745 -1.24016334 8.37229438 -0.00055825 -0.00278666 0.00062118 +Si -2.62907711 -3.19291248 7.62556231 0.00172686 0.00292637 -0.00081122 +Si -0.50070000 0.60833335 1.73080518 0.00142842 0.00047284 -0.00440327 +Si -1.90654310 2.56031987 2.47949177 -0.00101138 0.00583540 -0.00685128 +Si 0.49345453 2.37655967 3.23113814 -0.00319447 0.00388563 -0.00511927 +Si -1.91504855 -1.92492244 5.66038219 -0.00715495 -0.00693544 0.01133793 +Si -0.92958962 -0.15650939 7.15853157 0.00217323 -0.00135497 0.01091378 +Si -3.32996062 0.02740025 6.40755275 0.00599156 -0.00593645 0.00046364 +Si -0.21780436 1.11032152 5.19630743 -0.00101807 -0.00186165 -0.00840980 +Si -1.21039380 -0.65967281 3.69539656 0.00727248 0.00412728 -0.00417758 +Si -2.61648405 1.29210231 4.44245529 -0.01083291 0.00258271 0.00425369 +6 +Lattice="4.29071413 -0.0 0.0 0.0 7.43459285 0.0 0.0 0.0 4.20192229" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="3.729627158468836 -0.0 0.0 -0.0 -0.27414841117538996 0.0 0.0 0.0 -1.4523729699914707" REF_energy=-26.89151517 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si 4.28689964 2.47821796 2.10096114 0.01111140 -0.00079051 0.00000000 +Si 0.00381449 4.95637489 2.10096114 -0.01111140 0.00079051 -0.00000000 +Si 2.14917155 6.19551439 2.10096114 -0.01111140 -0.00079051 0.00000000 +Si 2.14154258 1.23907846 2.10096114 0.01111140 0.00079051 -0.00000000 +Si 0.00000000 0.00000000 2.10096114 0.00000000 0.00000000 -0.00000000 +Si 2.14535706 3.71729642 2.10096114 0.00000000 0.00000000 -0.00000000 +8 +Lattice="2.58092417 -0.06837628 0.19200237 -1.13028467 5.96749148 -0.24659683 -0.38624564 -1.50256682 9.4296123" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="0.48548836852322413 0.7584582262279452 0.017368470180404202 0.7584582262279452 -1.229497762337194 1.147902410615965 0.017368470180404202 1.147902410615965 -1.0267843947190367" REF_energy=-39.31309917 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si 1.20141690 2.41199376 1.75219180 -0.15625939 -0.23068069 -0.14368404 +Si -0.45353920 -0.31621914 9.22108310 -0.11613099 0.26900636 -0.33685073 +Si 2.26946843 -0.31832606 4.95307966 0.08037186 0.21553879 -0.43179051 +Si -0.53836923 2.02021227 5.43900371 0.05692884 -0.06144815 0.67825688 +Si 1.02779585 3.38246538 3.95456468 -0.00791593 -0.09829644 -0.07866119 +Si 0.95763703 0.03341982 2.52998147 -0.20467162 -0.02560359 0.51431016 +Si 1.32145541 4.68125354 0.46551457 0.10713348 -0.14535489 0.24069822 +Si -0.87288707 1.72772616 7.88985204 0.24054375 0.07683860 -0.44227879 +16 +Lattice="4.98091177 0.14753413 0.57887433 0.04102488 4.71154687 -1.52725083 2.03823517 3.37322121 13.86566952" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="-0.08109804582363796 -0.36827685348319783 -0.7061766106895883 -0.36827685348319783 7.28786360798597 -0.47684215041775874 -0.7061766106895883 -0.47684215041775874 5.6628377204460225" REF_energy=-78.37831617 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si 6.10244785 5.35286248 11.15454064 -0.06157980 0.17279710 0.42080859 +Si 2.62142575 4.58187368 8.66373985 0.05783789 -0.17851103 -0.43349878 +Si 0.97600242 5.23286252 1.00181527 0.06890688 -0.11832708 -0.45785488 +Si 4.42149680 1.29695661 5.01574376 -0.06764988 0.12640260 0.46770803 +Si 0.95880820 2.88031712 1.76312142 0.06025722 -0.17644914 -0.42818279 +Si 4.43818912 3.64941381 4.25301471 -0.05771054 0.17825125 0.44158294 +Si 6.08529720 3.00009996 11.91507463 -0.07210400 0.11847715 0.46102763 +Si 2.63726904 6.93429443 7.90241128 0.06862452 -0.12215754 -0.47330329 +Si 1.94746447 3.57659387 3.96429613 -0.05713741 0.17547081 0.43609593 +Si 3.44936392 2.95494101 2.05303176 0.05535279 -0.17870359 -0.43178808 +Si 5.12728687 7.00764532 8.19162132 0.07507044 -0.12120689 -0.47047255 +Si 3.59458737 2.92570944 11.62513871 -0.06818095 0.12119416 0.46587719 +Si 5.11216498 4.65485800 8.95211737 0.05767392 -0.17516932 -0.42671193 +Si 3.61191020 5.27860876 10.86475792 -0.05629657 0.17376487 0.42340439 +Si 1.93097999 1.22388079 4.72617205 -0.06865056 0.12486285 0.46697309 +Si 3.46668048 5.30749999 1.29174732 0.06558605 -0.12069618 -0.46166550 +8 +Lattice="5.51937174 -0.00931175 -3e-08 -0.00931186 5.51937252 -1.9e-07 -2e-07 -1.03e-06 5.97620769" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="8.955221862074868 -0.11427577633056536 2.3294171540355857e-07 -0.11427577633056536 8.955224389208405 1.1249380402415756e-06 2.3294171540355857e-07 1.1249380402415756e-06 -8.314614682040533" REF_energy=-38.52940363 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si 1.11173647 2.75322403 1.33737478 0.84024073 0.03216029 -0.34792810 +Si 4.39832337 2.75683672 1.33737476 -0.84024070 -0.03216017 -0.34792809 +Si 2.75671775 1.11175333 4.63883276 -0.02623634 0.83974882 0.34792807 +Si 2.75334176 4.39830546 4.63883264 0.02623631 -0.83974894 0.34792812 +Si 1.11175409 2.75671746 4.63883271 0.83974875 -0.02623637 0.34792809 +Si 4.39830543 2.75334132 4.63883269 -0.83974877 0.02623625 0.34792810 +Si 2.75683631 4.39832425 1.33737471 -0.03216020 -0.84024077 -0.34792807 +Si 2.75322353 1.11173644 1.33737483 0.03216022 0.84024089 -0.34792812 +6 +Lattice="3.97656161 0.18613281 -1.5e-07 -0.1754634 3.97704664 -1.5e-07 -1.90054894 -2.08158954 7.57671708" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="-0.9320854327078266 -0.1260426331439859 1.4838848420906353e-07 -0.1260426331439859 -0.9550540777354974 1.656255303545608e-07 1.4838848420906353e-07 1.656255303545608e-07 5.058657827243783" REF_energy=-32.1409512 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si 1.90054919 2.08158991 5.05114450 -0.00000000 -0.00000000 0.00000000 +Si -0.00000001 0.00000008 2.52557228 0.00000000 -0.00000000 0.00000000 +Si -0.08773161 1.98852333 1.26278611 -0.00000000 -0.00000000 -0.00000000 +Si -0.08773154 1.98852342 6.31393067 0.00000000 0.00000000 0.00000000 +Si 1.90054915 2.08158969 -0.00000015 -0.00000000 0.00000000 -0.00000000 +Si 1.98828085 0.09306654 3.78835839 0.00000000 0.00000000 0.00000000 +10 +Lattice="4.02651667 -0.03003728 0.26625331 -0.03477487 3.80288797 -0.37408008 0.50274786 -0.63845713 12.86390752" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="2.94416526806586 -0.845958468351257 1.5365708710736867 -0.845958468351257 0.46610524805939724 0.22632768753938282 1.5365708710736867 0.22632768753938282 0.8547450115104145" REF_energy=-49.60236399 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si 1.95853534 0.35920617 11.20506040 -0.14804561 -0.14086932 -0.67170059 +Si 3.98038392 0.35033078 12.70882473 -0.00937004 -0.04908770 0.46841767 +Si 0.87283440 3.37930362 1.77391915 0.30601708 -0.05951895 0.21746379 +Si 3.53692542 1.46583451 2.19215550 0.13035598 -0.15166720 0.12178552 +Si 2.15386164 0.55276184 3.92528337 0.06155990 -0.07783198 -0.63537966 +Si 0.82868038 1.72614262 5.46489077 -0.01787177 0.19598865 -0.29498024 +Si 3.52621997 0.89042433 7.79354335 0.01141400 0.13605153 0.55896679 +Si 1.99554814 2.74857735 7.26820108 0.04166545 0.02304160 0.42148189 +Si 2.46307589 2.30932442 12.52312370 -0.21718659 0.38549642 0.19103794 +Si 3.40362807 3.45725900 5.30344207 -0.15853839 -0.26160305 -0.37709310 +10 +Lattice="3.30744648 -0.0 0.0 -1e-08 6.91054233 0.0 1e-08 0.0 6.91054233" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="47.923317655463556 -3.351858028164717e-08 3.351858028164717e-08 -3.351858028164717e-08 23.2727807606803 0.0 3.351858028164717e-08 0.0 23.2727807606803" REF_energy=-44.9654507 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si 1.39276747 2.12602413 4.51335467 0.71225340 -0.57706029 0.20574536 +Si 1.39276746 4.78451820 2.39718766 0.71225339 0.57706029 -0.20574536 +Si 1.91467901 2.39718766 2.12602413 -0.71225339 -0.20574536 -0.57706029 +Si 1.91467901 4.51335467 4.78451820 -0.71225339 0.20574536 0.57706029 +Si 0.26095577 5.58129530 5.85245883 -0.71225339 -0.57706029 -0.20574536 +Si 0.26095577 1.32924703 1.05808350 -0.71225339 0.57706029 0.20574536 +Si 3.04649070 5.85245883 1.32924703 0.71225340 -0.20574536 0.57706029 +Si 3.04649071 1.05808350 5.58129530 0.71225339 0.20574536 -0.57706029 +Si 1.65372324 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 0.00000000 3.45527117 3.45527117 0.00000000 0.00000000 -0.00000000 +12 +Lattice="7.44576406 -5.68807045 2.79902739 -2.37489245 10.39195149 -2.83051654 -3.05916873 0.62158018 5.15436842" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="4.610898899154877 2.2526635741231638 1.4221541760259258 2.2526635741231638 0.9973900377131574 0.10819334473811129 1.4221541760259258 0.10819334473811129 2.01483871925527" REF_energy=-53.27588407 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si 1.89983263 5.60403608 -0.83795992 0.67221819 0.67746552 -1.38337514 +Si 0.44950362 4.60542196 1.97750987 -0.67263488 -0.67030562 1.38233731 +Si 2.64895246 5.38802504 1.46010621 1.01043203 0.03243984 0.64882345 +Si -0.30260098 4.82603284 -0.31659694 -0.99585865 -0.05617268 -0.64257070 +Si 2.17687773 0.85172501 5.19080192 1.25815986 0.44505440 0.74368684 +Si -0.50237984 -0.41251860 3.91426975 -1.27147798 -0.42795414 -0.74394295 +Si 0.74201275 1.53434256 3.41741422 -0.34702631 1.27952766 -0.64629233 +Si 0.93432608 -1.09722061 5.68696704 0.33823362 -1.26581974 0.65544042 +Si 2.92467281 0.46883647 0.56570013 -0.71675885 0.87121655 0.46466966 +Si 1.68487834 3.52282284 0.25929636 0.36594845 -1.26837441 0.04881366 +Si 0.66646329 6.69027235 0.88019669 -0.37657524 1.26654652 -0.04811533 +Si 1.80684715 -0.65058875 3.38520192 0.73533975 -0.88362390 -0.47947491 +20 +Lattice="3.52315916 -1.42275765 -0.02168133 -1.73938417 11.26910579 -0.9141739 -4.87426927 -2.56915799 11.19787026" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="2.4755156270604766 -1.4492375030676943 -0.819099724552239 -1.4492375030676943 -0.6510952898789455 0.28728675425349703 -0.819099724552239 0.28728675425349703 3.3206592000473254" REF_energy=-105.19663549 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si -2.76660067 5.92702729 9.35583864 0.05170268 0.01245841 -0.17776079 +Si -5.07668459 5.33467374 9.40017021 -0.37152614 0.11176905 0.05827164 +Si -0.99783587 0.62818200 4.02499900 0.27435676 0.13170361 -0.03854337 +Si -2.91997115 6.53656185 7.11066776 0.02640630 -0.14180480 0.24360411 +Si -0.53571886 -0.01327015 1.79300544 0.07258794 -0.91128386 0.19980400 +Si 1.52615305 3.55187314 0.62013334 -0.12921455 -0.37101389 -0.38869381 +Si -4.24833440 8.35953796 6.50238814 -0.34003102 -0.40816059 0.11396764 +Si 1.06334983 7.26846792 1.14586583 0.35473730 0.70470674 0.17363907 +Si -3.25596949 0.81267406 7.47391701 0.25995518 -0.18615853 0.40703650 +Si 1.56175880 0.04634933 0.61809292 -0.41376523 -0.42980416 -0.09855338 +Si -3.74904912 4.46233917 6.29243330 -0.16331450 0.52879618 -0.07819768 +Si -2.30898612 2.93249756 7.37220267 0.37204740 0.17300849 0.04811441 +Si -2.02294257 -0.72082561 10.85166622 0.04569314 -0.12651094 0.44999485 +Si -1.93457459 4.64469147 3.00613611 0.23957258 0.14280133 0.94943835 +Si -0.85800384 6.59070657 4.13449010 -0.28648890 -0.06620887 -0.20178049 +Si -1.88736422 -0.85013955 8.46790369 0.15635465 0.24019795 -0.80850946 +Si -2.21087804 8.36025868 3.47732188 0.02384824 0.27181088 -0.51502372 +Si 0.44620187 -0.87838442 5.12313330 -0.51941315 -0.10796711 -0.20447339 +Si -0.55513649 2.93692984 3.93453375 0.50697107 -0.07085709 0.01632749 +Si -1.04396342 7.05312028 0.22517684 -0.16047976 0.50251720 -0.14866198 +6 +Lattice="5.42418757 -0.00018598 0.00034849 2.7118583 4.66247679 1.20625695 2.7124732 2.40130321 4.17331999" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="1.5536234769266617 -0.37580384083779744 -0.2825779564740765 -0.37580384083779744 0.8002655561066949 1.4001380341856755 -0.2825779564740765 1.4001380341856755 0.018600216122763247" REF_energy=-29.46086366 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si 5.42418463 5.84774108 4.73105319 0.01030363 -0.05757065 0.01069154 +Si 5.42433444 1.21585364 0.64887118 -0.01030363 0.05757065 -0.01069154 +Si 8.13643431 6.11454638 4.38045388 0.00921198 -0.00400893 -0.06265867 +Si 2.71208471 0.94904657 0.99947134 -0.00921198 0.00400893 0.06265867 +Si 6.77995352 3.53190676 2.69024815 -0.00112582 -0.00611359 0.00864950 +Si 4.06856555 3.53168763 2.68967855 0.00112582 0.00611359 -0.00864950 +12 +Lattice="3.65280141 0.55656204 -0.4552431 -0.22646078 6.90537864 -0.3796559 2.32757741 4.3557787 8.62193588" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="4.018726416243019 -0.7456656254730896 0.8986056183728008 -0.7456656254730896 0.44412768189808816 -0.23436492767829925 0.8986056183728008 -0.23436492767829925 2.7655998509805224" REF_energy=-62.34714412 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si 0.66139331 5.88445568 -0.27780208 -0.13069471 0.13740980 -0.28348961 +Si 0.85114305 3.89585216 0.94011399 -0.39549034 -0.08727275 0.32107222 +Si 2.95488448 9.26613422 6.16989880 -0.27533575 0.15088892 0.17020061 +Si 2.09952749 7.75620236 2.42943765 0.24096944 0.21614137 0.01737236 +Si 4.02173977 2.40585045 3.11462605 -0.08305962 0.39550283 0.27572931 +Si 2.83868588 4.20589392 2.09699966 0.28855926 -0.38283547 0.21108253 +Si 5.80904187 6.97061653 7.92602691 -0.09862323 0.12012778 -0.10850605 +Si 2.32978430 5.82204615 3.73115638 0.00353391 -0.20407071 -0.08874429 +Si 2.36966784 7.50297432 0.07263962 0.38277358 -0.22248720 -0.10797456 +Si 4.35186537 5.75155048 4.86463988 -0.02259921 -0.14388593 -0.18299022 +Si 3.75862331 7.06096622 6.72913876 0.04656748 0.26280471 0.00674433 +Si 4.71030021 3.41217699 5.18423509 0.04339920 -0.24232335 -0.23049665 +8 +Lattice="6.62029269 -0.38760303 -0.04036681 0.18934621 3.68392549 -0.14829655 0.18159082 0.29465939 6.70784701" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="3.169792853887551 0.8994851119351913 -0.8849259379343694 0.8994851119351913 8.81919168219758 -1.0087692962310282 -0.8849259379343694 -1.0087692962310282 2.563784353175373" REF_energy=-42.09051044 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si 4.64002514 0.01919058 6.20830229 0.37817695 0.24743431 0.03108503 +Si 2.49517558 3.80824396 6.03791958 0.04496591 0.69840672 -0.11310536 +Si 1.31982482 1.80814299 0.39154021 -0.46206365 -0.64065454 0.45948754 +Si 5.56959802 1.57708237 0.39233296 -0.09995643 -0.31671874 -0.30027675 +Si 4.76458877 3.57392300 3.70437605 0.25063717 0.07120411 -0.27656881 +Si 2.42392250 3.71642322 3.68956050 -0.16257460 0.13974576 -0.20234534 +Si 1.34659842 1.89866949 2.77466517 -0.04776429 -0.14204320 -0.00326136 +Si 5.59453189 1.64617724 2.72974137 0.09857894 -0.05737442 0.40498506 +18 +Lattice="3.56624534 -0.52478229 0.96895177 0.95302038 10.02075072 0.72941627 -2.47155676 -4.6017258 8.12684322" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="0.9018201677335853 -0.3726035645898812 -0.20783717105343535 -0.3726035645898812 5.838269980898968 1.069062098631281 -0.20783717105343535 1.069062098631281 5.566732471279451" REF_energy=-88.67168828 config_type=bulk gap_rss_group=RSS pbc="T T T" +Si 2.25651015 3.39946048 7.90199346 -0.58589446 -0.02887215 0.61925891 +Si 3.21403613 1.48926456 1.02993020 -0.18548936 0.25981132 -0.10045628 +Si 0.53428006 -0.99536562 2.06747152 -0.06325794 -0.25567627 -0.42499306 +Si 1.00904777 1.26935000 1.82915677 0.09449135 0.51059093 0.00762235 +Si -0.06586253 3.20374132 8.86264283 0.53568063 0.13840747 -0.35981223 +Si 1.85645224 5.82317425 7.80938853 0.12159010 -0.23030459 -0.47361512 +Si -0.64287519 1.82968449 5.50173415 -0.08178335 -0.35809888 0.36958356 +Si 0.83164138 -0.79979267 8.37061286 0.27222889 -0.18759938 0.20685111 +Si -0.14498158 -0.95514318 4.54100173 -0.45500788 0.03973595 0.18004045 +Si 0.96464973 2.99202535 3.49932461 0.70351752 -0.08182760 0.00219299 +Si 1.81142949 5.86776010 2.04932356 -0.10185023 -0.48973788 -0.11645231 +Si 2.65251614 5.80914654 5.50056093 -0.23688981 0.06001275 0.27595462 +Si 3.26818021 4.09252090 2.74832645 0.14330367 0.55597695 -0.05584555 +Si 1.24329915 6.97245201 4.02444551 0.39770620 0.08862257 0.40748528 +Si 2.59345540 3.47334326 5.33721476 -0.64001565 0.08690011 -0.30825587 +Si -0.67934187 0.86692032 7.67884601 -0.40275244 -0.04583110 -0.04530678 +Si 1.19748719 -1.86194468 6.27566203 0.17835961 0.03444546 -0.12125754 +Si 1.39574702 0.85549931 4.72144038 0.30606316 -0.09655567 -0.06299452 From 647126aabcd2bbe9f9d7285fe1b8760d8cce7729 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 8 Oct 2024 07:36:47 +0200 Subject: [PATCH 048/112] simplify code --- autoplex/auto/phonons/jobs.py | 9 ++------- 1 file changed, 2 insertions(+), 7 deletions(-) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 3d8753bc..caf465e5 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -126,19 +126,14 @@ def complete_benchmark( # this function was put here to prevent circular import # TODO: check this part? # DFT benchmark reference preparations if dft_references is None and benchmark_mp_ids is not None: + # runs only the first time, then dft_references is added if ( benchmark_mp_ids[ibenchmark_structure] in mp_ids ) and add_dft_phonon_struct: dft_references = fit_input[benchmark_mp_ids[ibenchmark_structure]][ "phonon_data" ]["001"] - elif ( - benchmark_mp_ids[ibenchmark_structure] not in mp_ids - ) or ( # else? - add_dft_phonon_struct is False - ): - # doesn't really make sense that this is in the loop - # would run 4 times for one structure + else: dft_phonons = dft_phonopy_gen_data( structure=benchmark_structure, displacements=[0.01], From dc4083834b5f42e2a762281d5f66cbb5e59f3629 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 8 Oct 2024 07:39:26 +0200 Subject: [PATCH 049/112] remove todos --- autoplex/auto/phonons/jobs.py | 1 - 1 file changed, 1 deletion(-) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index caf465e5..694d7dae 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -123,7 +123,6 @@ def complete_benchmark( # this function was put here to prevent circular import ) jobs.append(add_data_ml_phonon) - # TODO: check this part? # DFT benchmark reference preparations if dft_references is None and benchmark_mp_ids is not None: # runs only the first time, then dft_references is added From 657eb3c64b7686ffa98e4486bf68874283b5d220 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Wed, 9 Oct 2024 10:36:03 +0200 Subject: [PATCH 050/112] this is just to check if pushing works --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 957e2b33..14cf4d56 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -25,7 +25,7 @@ classifiers = [ requires-python = ">=3.9" dependencies = [ "pymatgen>=2024.9.17.1", - "atomate2[strict,strict-forcefields]@git+https://github.com/materialsproject/atomate2.git@480f75e", + "atomate2[strict,strict-forcefields]@git+https://github.com/materialsproject/atomate2.git@main", "ase==3.23.0", "matgl==1.1.3", "numpy==1.26.4", From e19280797f4b7e228e859c55ddb112d02e4f4fd3 Mon Sep 17 00:00:00 2001 From: Christina Ertural <52951132+QuantumChemist@users.noreply.github.com> Date: Wed, 9 Oct 2024 11:19:33 +0200 Subject: [PATCH 051/112] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 14cf4d56..211d1727 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -25,7 +25,7 @@ classifiers = [ requires-python = ">=3.9" dependencies = [ "pymatgen>=2024.9.17.1", - "atomate2[strict,strict-forcefields]@git+https://github.com/materialsproject/atomate2.git@main", + "atomate2[strict]@git+https://github.com/materialsproject/atomate2.git@main", "ase==3.23.0", "matgl==1.1.3", "numpy==1.26.4", From aecd3d1d2d7861e1b044971241928d547b90a4f6 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Wed, 9 Oct 2024 11:22:53 +0200 Subject: [PATCH 052/112] pre-commit fixes --- autoplex/benchmark/phonons/flows.py | 11 +++++------ autoplex/benchmark/phonons/jobs.py | 4 ---- autoplex/benchmark/phonons/utils.py | 12 +++++++----- 3 files changed, 12 insertions(+), 15 deletions(-) diff --git a/autoplex/benchmark/phonons/flows.py b/autoplex/benchmark/phonons/flows.py index 9b4d526f..ece0dc9c 100644 --- a/autoplex/benchmark/phonons/flows.py +++ b/autoplex/benchmark/phonons/flows.py @@ -5,14 +5,16 @@ from dataclasses import dataclass from typing import TYPE_CHECKING -from jobflow import Flow, Maker +from jobflow import Maker if TYPE_CHECKING: from atomate2.common.schemas.phonons import PhononBSDOSDoc from pymatgen.core.structure import Structure -from autoplex.benchmark.phonons.utils import compute_bandstructure_benchmark_metrics from jobflow import job + +from autoplex.benchmark.phonons.utils import compute_bandstructure_benchmark_metrics + __all__ = ["PhononBenchmarkMaker"] @@ -57,9 +59,7 @@ def make( dft_phonon_task_doc: PhononBSDOSDoc Phonon task doc from DFT runs consisting of pymatgen band-structure object. """ - - - benchmark_output = compute_bandstructure_benchmark_metrics( + return compute_bandstructure_benchmark_metrics( ml_model=ml_model, ml_phonon_bs=ml_phonon_task_doc.phonon_bandstructure, dft_phonon_bs=dft_phonon_task_doc.phonon_bandstructure, @@ -67,4 +67,3 @@ def make( ml_imag_modes=ml_phonon_task_doc.has_imaginary_modes, structure=structure, ) - return benchmark_output \ No newline at end of file diff --git a/autoplex/benchmark/phonons/jobs.py b/autoplex/benchmark/phonons/jobs.py index 51677e65..3c75dc84 100644 --- a/autoplex/benchmark/phonons/jobs.py +++ b/autoplex/benchmark/phonons/jobs.py @@ -7,10 +7,6 @@ if TYPE_CHECKING: from pymatgen.core.structure import Structure - from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine - -from autoplex.benchmark.phonons.utils import compare_plot, get_rmse, rmse_qdep_plot - @job diff --git a/autoplex/benchmark/phonons/utils.py b/autoplex/benchmark/phonons/utils.py index d3bf6b19..8e769202 100644 --- a/autoplex/benchmark/phonons/utils.py +++ b/autoplex/benchmark/phonons/utils.py @@ -9,9 +9,11 @@ if TYPE_CHECKING: from matplotlib.figure import Figure + from pymatgen.core.structure import Structure from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine from pymatgen.phonon.plotter import PhononBSPlotter -from pymatgen.core.structure import Structure + + def compute_bandstructure_benchmark_metrics( ml_model: str, structure: Structure, @@ -65,10 +67,10 @@ def compute_bandstructure_benchmark_metrics( file_name=file_name, ) return { - "benchmark_phonon_rmse": overall_rmse, - "dft_imaginary_modes": dft_imag_modes, - "ml_imaginary_modes": ml_imag_modes, - } + "benchmark_phonon_rmse": overall_rmse, + "dft_imaginary_modes": dft_imag_modes, + "ml_imaginary_modes": ml_imag_modes, + } def get_rmse( From 54785e351be94d3243723a205539932f71b6c512 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Wed, 9 Oct 2024 11:25:28 +0200 Subject: [PATCH 053/112] pre-commit autoupdate --- .pre-commit-config.yaml | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 743ec2c0..ca88669e 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -9,7 +9,7 @@ default_language_version: python: python3 repos: - repo: https://github.com/charliermarsh/ruff-pre-commit - rev: v0.1.1 + rev: v0.6.9 hooks: - id: ruff args: [--fix] @@ -22,11 +22,11 @@ repos: - id: end-of-file-fixer - id: trailing-whitespace - repo: https://github.com/psf/black - rev: 23.10.0 + rev: 24.10.0 hooks: - id: black - repo: https://github.com/asottile/blacken-docs - rev: 1.16.0 + rev: 1.19.0 hooks: - id: blacken-docs additional_dependencies: [black] @@ -39,7 +39,7 @@ repos: - id: rst-directive-colons - id: rst-inline-touching-normal - repo: https://github.com/pre-commit/mirrors-mypy - rev: v1.6.1 + rev: v1.11.2 hooks: - id: mypy files: ^autoplex/.*\.py$ @@ -48,7 +48,7 @@ repos: - types-pkg_resources==0.1.2 - types-paramiko - repo: https://github.com/codespell-project/codespell - rev: v2.2.6 + rev: v2.3.0 hooks: - id: codespell stages: [commit, commit-msg] From 286e56e6a04645cf127876047a7afba51c796e92 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Wed, 9 Oct 2024 11:35:25 +0200 Subject: [PATCH 054/112] pre-commit fixes --- autoplex/auto/phonons/flows.py | 4 +-- autoplex/auto/phonons/jobs.py | 1 + autoplex/benchmark/phonons/jobs.py | 1 + autoplex/data/common/flows.py | 1 + autoplex/data/common/jobs.py | 29 ++++++++++--------- autoplex/data/common/utils.py | 5 ++-- autoplex/data/phonons/flows.py | 2 +- autoplex/data/phonons/jobs.py | 1 + autoplex/data/rss/jobs.py | 7 +++-- autoplex/data/rss/utils.py | 13 +++++---- autoplex/fitting/common/flows.py | 7 +++-- autoplex/fitting/common/jobs.py | 1 + autoplex/fitting/common/regularization.py | 11 ++----- autoplex/fitting/common/utils.py | 35 +++++++++++++---------- autoplex/fitting/phonons/jobs.py | 1 + pyproject.toml | 16 +++++------ 16 files changed, 74 insertions(+), 61 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index 3b3903e7..1d2b61b2 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -284,7 +284,7 @@ def make( **fit_kwargs, ) flows.append(add_data_fit) - if "regularization" in fit_kwargs and fit_kwargs["regularization"]: + if fit_kwargs.get("regularization"): hyper_list.append( { "f=" @@ -294,7 +294,7 @@ def make( hyper_list.append( {"f=" + str(atomwise_regularization_parameter): "default"} ) - if "separated" in fit_kwargs and fit_kwargs["separated"]: + if fit_kwargs.get("separated"): hyper_list.append( {"f=" + str(atomwise_regularization_parameter): "default phonon"} ) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 694d7dae..a20495d4 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -1,4 +1,5 @@ """General AutoPLEX automation jobs.""" + from __future__ import annotations from dataclasses import field diff --git a/autoplex/benchmark/phonons/jobs.py b/autoplex/benchmark/phonons/jobs.py index 3c75dc84..abdec090 100644 --- a/autoplex/benchmark/phonons/jobs.py +++ b/autoplex/benchmark/phonons/jobs.py @@ -1,4 +1,5 @@ """Atomistic Jobs to Benchmark Potentials.""" + from __future__ import annotations from typing import TYPE_CHECKING diff --git a/autoplex/data/common/flows.py b/autoplex/data/common/flows.py index 54307a8f..d1d0cbb1 100644 --- a/autoplex/data/common/flows.py +++ b/autoplex/data/common/flows.py @@ -1,4 +1,5 @@ """Flows to create and check training data.""" + from __future__ import annotations from dataclasses import dataclass diff --git a/autoplex/data/common/jobs.py b/autoplex/data/common/jobs.py index 7757c81b..931295a6 100644 --- a/autoplex/data/common/jobs.py +++ b/autoplex/data/common/jobs.py @@ -1,4 +1,5 @@ """Jobs to create training data for ML potentials.""" + from __future__ import annotations from typing import TYPE_CHECKING, Literal @@ -298,19 +299,21 @@ def generate_randomized_structures( for cell in distorted_cells ] if rattle_type == 0 - else [ - mc_rattle( - structure=cell, - n_structures=1, - rattle_std=rattle_std, - min_distance=min_distance, - rattle_seed=rattle_seed, - rattle_mc_n_iter=rattle_mc_n_iter, - ) - for cell in distorted_cells - ] - if rattle_type == 1 - else None + else ( + [ + mc_rattle( + structure=cell, + n_structures=1, + rattle_std=rattle_std, + min_distance=min_distance, + rattle_seed=rattle_seed, + rattle_mc_n_iter=rattle_mc_n_iter, + ) + for cell in distorted_cells + ] + if rattle_type == 1 + else None + ) ) if rattled_cells is None: diff --git a/autoplex/data/common/utils.py b/autoplex/data/common/utils.py index a06e16e4..104173ad 100644 --- a/autoplex/data/common/utils.py +++ b/autoplex/data/common/utils.py @@ -1,4 +1,5 @@ """Utility functions for training data jobs.""" + from __future__ import annotations import random @@ -1415,9 +1416,7 @@ def data_distillation( return atoms_distilled -def stratified_dataset_split( - atoms: Atoms, split_ratio: float -) -> tuple[ +def stratified_dataset_split(atoms: Atoms, split_ratio: float) -> tuple[ list[Atom | Atoms] | list[Atom | Atoms | list[Atom | Atoms] | list[Atom | Atoms | list]], list[Atom | Atoms | list[Atom | Atoms] | list[Atom | Atoms | list]], diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index f5d4a22a..70e45181 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -773,7 +773,7 @@ def make(self, all_species: list[Species]): "LAECHG": False, "ISMEAR": 0, # to be removed - "NPAR": 4 + "NPAR": 4, # TODO: locpot, chgcar, chg can be deactivated! }, ), diff --git a/autoplex/data/phonons/jobs.py b/autoplex/data/phonons/jobs.py index 7ef955eb..40ddd374 100644 --- a/autoplex/data/phonons/jobs.py +++ b/autoplex/data/phonons/jobs.py @@ -1,4 +1,5 @@ """Jobs to create training data for ML potentials.""" + from __future__ import annotations from typing import TYPE_CHECKING diff --git a/autoplex/data/rss/jobs.py b/autoplex/data/rss/jobs.py index 48573bd4..6c3e8bef 100644 --- a/autoplex/data/rss/jobs.py +++ b/autoplex/data/rss/jobs.py @@ -333,9 +333,10 @@ def _make_minsep(self, r): def _parallel_process(self, i, bt_file, tag, remove_tmp_files): tmp_file_name = "tmp." + str(i) + "." + tag + ".cell" - with open(bt_file) as bt_file_handle, open( - tmp_file_name, "w" - ) as tmp_file_handle: + with ( + open(bt_file) as bt_file_handle, + open(tmp_file_name, "w") as tmp_file_handle, + ): run( "buildcell", stdin=bt_file_handle, diff --git a/autoplex/data/rss/utils.py b/autoplex/data/rss/utils.py index 55db932e..553fd360 100644 --- a/autoplex/data/rss/utils.py +++ b/autoplex/data/rss/utils.py @@ -1,4 +1,5 @@ """Utility functions for rss.""" + from __future__ import annotations import json @@ -105,10 +106,12 @@ class HookeanRepulsion(FixConstraint): def __init__( self, a1: int, - a2: int - | tuple[float, float, float] - | tuple[float, float, float, float] - | Literal["cell"], + a2: ( + int + | tuple[float, float, float] + | tuple[float, float, float, float] + | Literal["cell"] + ), k: float, rt: float | None = None, ) -> None: @@ -181,7 +184,7 @@ def todict(self): dct["kwargs"]["a1"] = self.index dct["kwargs"]["a2"] = self.plane else: - raise NotImplementedError("Bad type: %s" % self._type) + raise NotImplementedError(f"Bad type: {self._type}") return dct def adjust_positions(self, atoms, newpositions): diff --git a/autoplex/fitting/common/flows.py b/autoplex/fitting/common/flows.py index e8c142ac..0b252924 100644 --- a/autoplex/fitting/common/flows.py +++ b/autoplex/fitting/common/flows.py @@ -307,9 +307,10 @@ def make( if len(pre_xyz_files) == 2: files_new = ["train.extxyz", "test.extxyz"] for file_name, file_new in zip(pre_xyz_files, files_new): - with open( - os.path.join(pre_database_dir, file_name) - ) as pre_xyz_file, open(file_new, "a") as xyz_file: + with ( + open(os.path.join(pre_database_dir, file_name)) as pre_xyz_file, + open(file_new, "a") as xyz_file, + ): xyz_file.write(pre_xyz_file.read()) print(f"File {file_name} has been copied to {file_new}") diff --git a/autoplex/fitting/common/jobs.py b/autoplex/fitting/common/jobs.py index 8ad3a557..e851fa62 100644 --- a/autoplex/fitting/common/jobs.py +++ b/autoplex/fitting/common/jobs.py @@ -1,4 +1,5 @@ """General fitting jobs using several MLIPs available.""" + from __future__ import annotations from pathlib import Path diff --git a/autoplex/fitting/common/regularization.py b/autoplex/fitting/common/regularization.py index 081b463d..ea286733 100644 --- a/autoplex/fitting/common/regularization.py +++ b/autoplex/fitting/common/regularization.py @@ -122,7 +122,7 @@ def set_sigma( for at in atoms: try: # skip non-periodic configs, volume is meaningless - if "gap_rss_nonperiodic" in at.info and at.info["gap_rss_nonperiodic"]: + if at.info.get("gap_rss_nonperiodic"): continue points[at.info.get("gap_rss_group")].append(at) except Exception: @@ -209,13 +209,8 @@ def set_sigma( ) ) print( - "{:>20s}{:>20.4f}{:>20.4f}{:>20d}{:>20d}".format( - label, - data.mean(), - data.std(), - (data == data.min()).sum(), - (data == data.max()).sum(), - ) + f"{label:>20s}{data.mean():>20.4f}{data.std():>20.4f}" + f"{(data == data.min()).sum():>20d}{(data == data.max()).sum():>20d}" ) return atoms_modi diff --git a/autoplex/fitting/common/utils.py b/autoplex/fitting/common/utils.py index 62a4646d..04c205c4 100644 --- a/autoplex/fitting/common/utils.py +++ b/autoplex/fitting/common/utils.py @@ -1669,9 +1669,10 @@ def run_ace(num_processes_fit: int, script_name: str) -> None: """ os.environ["JULIA_NUM_THREADS"] = str(num_processes_fit) - with open("julia-ace_out.log", "w", encoding="utf-8") as file_out, open( - "julia-ace_err.log", "w", encoding="utf-8" - ) as file_err: + with ( + open("julia-ace_out.log", "w", encoding="utf-8") as file_out, + open("julia-ace_err.log", "w", encoding="utf-8") as file_err, + ): subprocess.call(["julia", script_name], stdout=file_out, stderr=file_err) @@ -1693,9 +1694,10 @@ def run_gap(num_processes_fit: int, parameters) -> None: os.environ["MKL_NUM_THREADS"] = "1" # blas library os.environ["NETLIB_NUM_THREADS"] = "1" # blas library - with open("std_gap_out.log", "w", encoding="utf-8") as file_std, open( - "std_gap_err.log", "w", encoding="utf-8" - ) as file_err: + with ( + open("std_gap_out.log", "w", encoding="utf-8") as file_std, + open("std_gap_err.log", "w", encoding="utf-8") as file_err, + ): subprocess.call(["gap_fit", *parameters], stdout=file_std, stderr=file_err) @@ -1728,9 +1730,10 @@ def run_quip( f"quip {init_args} E=T F=T atoms_filename={data_path} param_filename={xml_file}" ) command = f"{quip} | grep AT | sed 's/AT//' > {filename}" - with open("std_quip_out.log", "w", encoding="utf-8") as file_std, open( - "std_quip_err.log", "w", encoding="utf-8" - ) as file_err: + with ( + open("std_quip_out.log", "w", encoding="utf-8") as file_std, + open("std_quip_err.log", "w", encoding="utf-8") as file_err, + ): subprocess.call(command, stdout=file_std, stderr=file_err, shell=True) @@ -1746,9 +1749,10 @@ def run_nequip(command: str, log_prefix: str) -> None: Prefix for log file names, used to differentiate between different commands' logs. """ - with open(f"{log_prefix}_out.log", "w", encoding="utf-8") as file_out, open( - f"{log_prefix}_err.log", "w", encoding="utf-8" - ) as file_err: + with ( + open(f"{log_prefix}_out.log", "w", encoding="utf-8") as file_out, + open(f"{log_prefix}_err.log", "w", encoding="utf-8") as file_err, + ): subprocess.call(command.split(), stdout=file_out, stderr=file_err) @@ -1762,9 +1766,10 @@ def run_mace(hypers: list) -> None: containing all hyperparameters required for the MACE model training. """ - with open("mace_train_out.log", "w", encoding="utf-8") as file_std, open( - "mace_train_err.log", "w", encoding="utf-8" - ) as file_err: + with ( + open("mace_train_out.log", "w", encoding="utf-8") as file_std, + open("mace_train_err.log", "w", encoding="utf-8") as file_err, + ): subprocess.call(["mace_run_train", *hypers], stdout=file_std, stderr=file_err) diff --git a/autoplex/fitting/phonons/jobs.py b/autoplex/fitting/phonons/jobs.py index 1192bd4d..d9938047 100644 --- a/autoplex/fitting/phonons/jobs.py +++ b/autoplex/fitting/phonons/jobs.py @@ -1,4 +1,5 @@ """Jobs to fit ML potentials.""" + # from __future__ import annotations # # import os diff --git a/pyproject.toml b/pyproject.toml index 947bc948..b66fe2b4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -95,7 +95,7 @@ repair-wheel-command = "delocate-wheel --require-archs {delocate_archs} -w {dest [tool.ruff] target-version = "py39" line-length = 120 -select = [ +lint.select = [ "B", # flake8-bugbear "C4", # flake8-comprehensions "D", # pydocstyle @@ -126,7 +126,7 @@ select = [ "W", # pycodestyle warning "YTT", # flake8-2020 ] -ignore = [ +lint.ignore = [ "PD011", # pandas-use-of-dot-values "PERF203", # try-except-in-loop "PLR", # pylint-refactor @@ -137,15 +137,15 @@ ignore = [ "PT011", # pytest-raises-too-broad "PT013", # pytest-incorrect-pytest-import ] -pydocstyle.convention = "numpy" -isort.known-first-party = ["autoplex"] +lint.pydocstyle.convention = "numpy" +lint.isort.known-first-party = ["autoplex"] -[tool.pydocstyle] -ignore = "D100,D104,D105,D106,D107,D200,D203,D205,D212,D213,D301,D400,D401,D402,D403,D404,D406,D407,D413,D415" +[tool.lint.pydocstyle] +lint.ignore = "D100,D104,D105,D106,D107,D200,D203,D205,D212,D213,D301,D400,D401,D402,D403,D404,D406,D407,D413,D415" -isort.required-imports = ["from __future__ import annotations"] +lint.isort.required-imports = ["from __future__ import annotations"] -[tool.ruff.per-file-ignores] +[tool.ruff.lint.per-file-ignores] "__init__.py" = ["F401"] "*/tests/*" = ["D"] "tasks.py" = ["D"] From 050c7773e4584aeb10e736883cffae2c65e5167b Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Wed, 9 Oct 2024 13:05:24 +0200 Subject: [PATCH 055/112] fix unit tests --- tests/auto/test_auto_jobs.py | 34 +++++++++++++++++++--------------- 1 file changed, 19 insertions(+), 15 deletions(-) diff --git a/tests/auto/test_auto_jobs.py b/tests/auto/test_auto_jobs.py index 67d9ceaa..f069c385 100644 --- a/tests/auto/test_auto_jobs.py +++ b/tests/auto/test_auto_jobs.py @@ -7,26 +7,25 @@ from autoplex.auto.phonons.jobs import ( get_iso_atom, dft_phonopy_gen_data, -complete_benchmark + complete_benchmark ) from atomate2.common.schemas.phonons import PhononBSDOSDoc from autoplex.data.phonons.flows import TightDFTStaticMaker from jobflow import run_locally - -from conftest import memory_jobstore -from get_phonon_doc import response +from tests.conftest import memory_jobstore from pytest import approx os.environ["OMP_NUM_THREADS"] = "4" # export OMP_NUM_THREADS=4 os.environ["OPENBLAS_NUM_THREADS"] = "1" # export OPENBLAS_NUM_THREADS=1 -def test_complete_benchmark(test_dir, memory_jobstore): + +def test_complete_benchmark(clean_dir, test_dir, memory_jobstore): from monty.serialization import loadfn from atomate2.common.schemas.phonons import PhononBSDOSDoc from autoplex.fitting.common.flows import MLIPFitMaker database_dir = test_dir / "fitting/rss_training_dataset/" - jobs=[] + jobs = [] gapfit = MLIPFitMaker().make( auto_delta=False, glue_xml=False, @@ -38,19 +37,22 @@ def test_complete_benchmark(test_dir, memory_jobstore): ) dft_data = loadfn(test_dir / "benchmark" / "phonon_doc_si.json") dft_doc: PhononBSDOSDoc = dft_data["output"] - structure=dft_doc.structure + structure = dft_doc.structure jobs.append(gapfit) - - bm=complete_benchmark(ibenchmark_structure=0, benchmark_structure=structure, mp_ids=["mp-82"],benchmark_mp_ids=["mp-82"], ml_path=gapfit.output["mlip_path"], ml_model="GAP", dft_references=[dft_doc], add_dft_phonon_struct=False, fit_input=None,symprec=1e-1, phonon_displacement_maker=None, supercell_settings={"min_length": 8}) + bm = complete_benchmark(ibenchmark_structure=0, benchmark_structure=structure, mp_ids=["mp-82"], + benchmark_mp_ids=["mp-82"], ml_path=gapfit.output["mlip_path"], ml_model="GAP", + dft_references=[dft_doc], add_dft_phonon_struct=False, fit_input=None, symprec=1e-1, + phonon_displacement_maker=None, supercell_settings={"min_length": 8}) jobs.append(bm) - response=run_locally(Flow(jobs), store=memory_jobstore) - output=response[bm.output.uuid][1].output[0].resolve(store=memory_jobstore) - assert output["benchmark_phonon_rmse"]== approx(1.0, abs=0.5) - assert output["dft_imaginary_modes"]== False - assert output["ml_imaginary_modes"]== False + response = run_locally(Flow(jobs), store=memory_jobstore) + output = response[bm.output.uuid][1].output[0].resolve(store=memory_jobstore) + assert output["benchmark_phonon_rmse"] == approx(1.0, abs=0.5) + assert output["dft_imaginary_modes"] == False + assert output["ml_imaginary_modes"] == False + def test_get_iso_atom(vasp_test_dir, mock_vasp, clean_dir, memory_jobstore): structure_list = [ @@ -154,7 +156,9 @@ def test_get_iso_atom(vasp_test_dir, mock_vasp, clean_dir, memory_jobstore): def test_dft_task_doc(vasp_test_dir, mock_vasp, test_dir, memory_jobstore, clean_dir): path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - dft_phonon_workflow = dft_phonopy_gen_data(structure=structure, displacements=[0.01], symprec=0.1, phonon_displacement_maker=TightDFTStaticMaker(), supercell_settings={"min_length":10, "min_atoms":20}) + dft_phonon_workflow = dft_phonopy_gen_data(structure=structure, displacements=[0.01], symprec=0.1, + phonon_displacement_maker=TightDFTStaticMaker(), + supercell_settings={"min_length": 10, "min_atoms": 20}) ref_paths = { "tight relax 1": "dft_ml_data_generation/tight_relax_1/", From 7d35d8023d87820eee5f880c83b15d5299036a17 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Wed, 9 Oct 2024 13:23:00 +0200 Subject: [PATCH 056/112] remove debug prints --- autoplex/data/phonons/utils.py | 4 ---- 1 file changed, 4 deletions(-) diff --git a/autoplex/data/phonons/utils.py b/autoplex/data/phonons/utils.py index bb5d76f4..f09d61b1 100644 --- a/autoplex/data/phonons/utils.py +++ b/autoplex/data/phonons/utils.py @@ -163,7 +163,6 @@ def check_supercells( min_atoms=min_atoms, max_atoms=max_atoms, ) - print(matrix) supercell = structure.make_supercell(np.array(matrix).transpose()) a, b, c = supercell.lattice.abc num_atoms = supercell.num_sites @@ -259,7 +258,6 @@ def reduce_supercell_size( force_90_degrees=True, ) new_structure = transformation.apply_transformation(structure=structure) - print(new_structure) if min_atoms <= new_structure.num_sites <= max_atoms: return transformation.transformation_matrix.transpose().tolist() except AttributeError: @@ -274,7 +272,6 @@ def reduce_supercell_size( force_90_degrees=False, ) new_structure = transformation.apply_transformation(structure=structure) - print(new_structure) if min_atoms <= new_structure.num_sites <= max_atoms: return transformation.transformation_matrix.transpose().tolist() except AttributeError: @@ -289,7 +286,6 @@ def reduce_supercell_size( new_structure = transformation.apply_transformation( structure=structure ) - print(new_structure) if min_atoms <= new_structure.num_sites <= max_atoms: return transformation.transformation_matrix.transpose().tolist() except AttributeError: From ff3101e8f1101a4dd792390d9edd0d1c158ba961 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Wed, 9 Oct 2024 13:53:58 +0200 Subject: [PATCH 057/112] adjust unit test to new minimum required numbers of rattled structures of 10 --- tests/data/test_datagen_flows.py | 63 ++++++++++++++++++++++++++------ 1 file changed, 51 insertions(+), 12 deletions(-) diff --git a/tests/data/test_datagen_flows.py b/tests/data/test_datagen_flows.py index 552e01a3..c260d5d6 100644 --- a/tests/data/test_datagen_flows.py +++ b/tests/data/test_datagen_flows.py @@ -31,7 +31,7 @@ def test_ml_phonon_maker(test_dir, clean_dir, memory_jobstore): static_energy_maker=GAPStaticMaker(), ).make_from_ml_model( - structure=structure, potential_file=potential_file, supercell_settings={"min_length":20} + structure=structure, potential_file=potential_file, supercell_settings={"min_length": 20} ) responses = run_locally( @@ -45,6 +45,7 @@ def test_ml_phonon_maker(test_dir, clean_dir, memory_jobstore): ml_phonon_bs_doc = responses[gap_phonon_jobs.output.uuid][1].output.resolve(store=memory_jobstore) assert isinstance(ml_phonon_bs_doc, PhononBSDOSDoc) + def test_data_generation_distort_type_0(vasp_test_dir, mock_vasp, clean_dir): from jobflow import run_locally @@ -95,24 +96,59 @@ def test_data_generation_distort_type_1(vasp_test_dir, mock_vasp, clean_dir): test_mpid = "mp-22905" ref_paths = { "tight relax": "dft_ml_data_generation/tight_relax_1/", - "dft static 1/3": "dft_ml_data_generation/rand_static_1/", - "dft static 2/3": "dft_ml_data_generation/rand_static_2/", - "dft static 3/3": "dft_ml_data_generation/rand_static_3/", + "dft static 1/10": "dft_ml_data_generation/rand_static_1/", + "dft static 2/10": "dft_ml_data_generation/rand_static_2/", + "dft static 3/10": "dft_ml_data_generation/rand_static_3/", + "dft static 4/10": "dft_ml_data_generation/rand_static_1/", + "dft static 5/10": "dft_ml_data_generation/rand_static_2/", + "dft static 6/10": "dft_ml_data_generation/rand_static_3/", + "dft static 7/10": "dft_ml_data_generation/rand_static_1/", + "dft static 8/10": "dft_ml_data_generation/rand_static_2/", + "dft static 9/10": "dft_ml_data_generation/rand_static_3/", + "dft static 10/10": "dft_ml_data_generation/rand_static_1/", } # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings # disabled poscar checks here to avoid failures due to randomness issues fake_run_vasp_kwargs = { "tight relax": {"incar_settings": ["NSW"]}, - "dft static 1/3": { + "dft static 1/10": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft static 2/10": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft static 3/10": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft static 4/10": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft static 5/10": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft static 6/10": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft static 7/10": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft static 8/10": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft static 2/3": { + "dft static 9/10": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft static 3/3": { + "dft static 10/10": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, @@ -131,8 +167,10 @@ def test_data_generation_distort_type_1(vasp_test_dir, mock_vasp, clean_dir): # run the flow or job and ensure that it finished running successfully responses = run_locally(data_gen_dt_1, create_folders=True, ensure_success=True) - assert len(responses[data_gen_dt_1.output[0].uuid][2].output["dirs"]) == 3 - job_names = ["dft static 1/3", "dft static 2/3", "dft static 3/3"] + # the minimum required numbers of rattled structures are 10 + assert len(responses[data_gen_dt_1.output[0].uuid][2].output["dirs"]) == 10 + job_names = ["dft static 1/10", "dft static 2/10", "dft static 3/10", "dft static 4/10", "dft static 5/10", + "dft static 6/10", "dft static 7/10", "dft static 8/10", "dft static 9/10", "dft static 10/10"] for inx, name in enumerate(job_names): assert responses[data_gen_dt_1.output[0].uuid][1].replace.jobs[inx].name == name @@ -169,7 +207,8 @@ def test_data_generation_distort_type_2(vasp_test_dir, mock_vasp, clean_dir): volume_custom_scale_factors=[ 1.0, 1.0, - ], # for distort_type 0 and 2, the number of randomized structures is dependent on the number of scale factors becuase scale_cell is called + ], + # for distort_type 0 and 2, the number of randomized structures is dependent on the number of scale factors becuase scale_cell is called ) data_gen_dt_2 = update_user_incar_settings(data_gen_dt_2, {"ISMEAR": 0}) @@ -274,12 +313,12 @@ def test_iso_atom_maker(mock_vasp, clean_dir): responses = run_locally(job_iso, create_folders=True, ensure_success=True) assert ( - responses[job_iso.job_uuids[0]][1].output.output.energy_per_atom == -0.2563903 + responses[job_iso.job_uuids[0]][1].output.output.energy_per_atom == -0.2563903 ) def test_generate_training_data_for_testing( - vasp_test_dir, test_dir, memory_jobstore, clean_dir + vasp_test_dir, test_dir, memory_jobstore, clean_dir ): from jobflow import run_locally From 49c73e4e4f077f2a6242c0bfd5ee8970b937432f Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Wed, 9 Oct 2024 13:59:59 +0200 Subject: [PATCH 058/112] precommit autoupdate --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index ca88669e..601df2bd 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -51,6 +51,6 @@ repos: rev: v2.3.0 hooks: - id: codespell - stages: [commit, commit-msg] + stages: [commit, pre-commit, commit-msg] args: [--ignore-words-list, 'titel,statics,ba,nd,te,atomate'] types_or: [python, rst, markdown] From e380d40e8dc4dcfa4532d6267f4e74e7297eb8df Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Thu, 10 Oct 2024 10:31:34 +0200 Subject: [PATCH 059/112] added some type hints --- autoplex/data/phonons/utils.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/autoplex/data/phonons/utils.py b/autoplex/data/phonons/utils.py index f09d61b1..fd876ca3 100644 --- a/autoplex/data/phonons/utils.py +++ b/autoplex/data/phonons/utils.py @@ -119,7 +119,7 @@ def check_supercells( min_atoms: int = 100, max_atoms: int = 500, tolerance: float = 0.1, -): +) -> None: """ Check the supercell size. @@ -215,7 +215,7 @@ def reduce_supercell_size( min_atoms: int = 100, max_atoms: int = 500, step_size: float = 1, -): +) -> list: """ Reduce phonopy supercell size. From af2c7663e0b844adea2fecc9426817f28e1d5a07 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Thu, 10 Oct 2024 15:02:13 +0200 Subject: [PATCH 060/112] change num_processes_fit example to 48 --- docs/user/fitting/fitting.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/user/fitting/fitting.md b/docs/user/fitting/fitting.md index aac5ba90..36f44231 100644 --- a/docs/user/fitting/fitting.md +++ b/docs/user/fitting/fitting.md @@ -29,7 +29,7 @@ complete_flow = CompleteDFTvsMLBenchmarkWorkflow( f_max=40.0, fit_kwargs={ "split_ratio": 0.4, - "num_processes_fit": 32, + "num_processes_fit": 48, }, ... # put the other hyperparameter commands here as shown below ) From d557323b53501cb7c2d9676ce0b6cf54f61c438a Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 10 Oct 2024 17:20:21 +0200 Subject: [PATCH 061/112] remove test files --- tests/Si_band_comparison.pdf | Bin 69865 -> 0 bytes tests/Si_rmse_phonons.pdf | Bin 15580 -> 0 bytes tests/gap_file.xml | 323 - ...ml.sparseX.GAP_2024_10_7_120_23_40_49_6941 | 15 - ...ml.sparseX.GAP_2024_10_7_120_23_40_53_5071 | 15 - ...ml.sparseX.GAP_2024_10_7_120_23_40_53_5072 | 146030 --------------- tests/phonon_band_structure.pdf | Bin 40639 -> 0 bytes tests/phonon_band_structure.yaml | 9723 - tests/phonon_doc_si.json | 1 - tests/phonon_dos.pdf | Bin 23720 -> 0 bytes tests/phonon_dos.yaml | 202 - tests/phonopy.yaml | 784 - tests/quip_test.extxyz | 34 - tests/quip_train.extxyz | 217 - tests/test.extxyz | 34 - tests/train.extxyz | 217 - 16 files changed, 157595 deletions(-) delete mode 100644 tests/Si_band_comparison.pdf delete mode 100644 tests/Si_rmse_phonons.pdf delete mode 100644 tests/gap_file.xml delete mode 100644 tests/gap_file.xml.sparseX.GAP_2024_10_7_120_23_40_49_6941 delete mode 100644 tests/gap_file.xml.sparseX.GAP_2024_10_7_120_23_40_53_5071 delete mode 100644 tests/gap_file.xml.sparseX.GAP_2024_10_7_120_23_40_53_5072 delete mode 100644 tests/phonon_band_structure.pdf delete mode 100644 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z$Ad3+h2aaX8w`>pH<${n3a>u8FqVUwU0@fgam`m cNT}1I{@rX*n=I5#z}EqiiU|yieJqao50RFprvLx| diff --git a/tests/phonon_band_structure.yaml b/tests/phonon_band_structure.yaml deleted file mode 100644 index 97092358..00000000 --- a/tests/phonon_band_structure.yaml +++ /dev/null @@ -1,9723 +0,0 @@ -nqpoint: 606 -npath: 6 -segment_nqpoint: -- 101 -- 101 -- 101 -- 101 -- 101 -- 101 -reciprocal_lattice: -- [ -0.18193483, 0.18193483, 0.18193483 ] # a* -- [ 0.18193483, -0.18193483, 0.18193483 ] # b* -- [ 0.18193483, 0.18193483, -0.18193483 ] # c* -natom: 2 -lattice: -- [ 0.000000004184933, 2.748236761632568, 2.748236765380428 ] # a -- [ 2.748236763535134, 0.000000003520792, 2.748236766044567 ] # b -- [ 2.748236763509155, 2.748236762270724, 0.000000003546765 ] # c -points: -- symbol: Si # 1 - coordinates: [ 0.999999999311446, 0.000000000015968, 0.999999999950894 ] - mass: 28.085500 -- symbol: Si # 2 - coordinates: [ 0.249999999787064, 0.250000000695044, 0.250000000504733 ] - mass: 28.085500 - -phonon: -- 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0.0000000000 - -0.8676917519 0.0000000000 - -0.7863458800 0.0000000000 - -0.7050000081 0.0000000000 - -0.6236541362 0.0000000000 - -0.5423082643 0.0000000000 - -0.4609623924 0.0000000000 - -0.3796165205 0.0000000000 - -0.2982706486 0.0000000000 - -0.2169247767 0.0000000000 - -0.1355789048 0.0000000000 - -0.0542330329 0.0000000000 - 0.0271128390 0.0000024901 - 0.1084587109 0.0000398459 - 0.1898045828 0.0001220294 - 0.2711504547 0.0002490409 - 0.3524963266 0.0004208803 - 0.4338421985 0.0006375475 - 0.5151880704 0.0008990427 - 0.5965339423 0.0012053657 - 0.6778798142 0.0015565166 - 0.7592256860 0.0019524954 - 0.8405715579 0.0023933021 - 0.9219174298 0.0028789367 - 1.0032633017 0.0034093992 - 1.0846091736 0.0039846895 - 1.1659550455 0.0046541168 - 1.2473009174 0.0065835036 - 1.3286467893 0.0085845947 - 1.4099926612 0.0104683677 - 1.4913385331 0.0122348225 - 1.5726844050 0.0138839592 - 1.6540302769 0.0154445083 - 1.7353761488 0.0171364588 - 1.8167220207 0.0191067353 - 1.8980678926 0.0213661878 - 1.9794137645 0.0239148163 - 2.0607596364 0.0267526209 - 2.1421055083 0.0298796015 - 2.2234513802 0.0344247541 - 2.3047972521 0.0380544195 - 2.3861431240 0.0422259687 - 2.4674889959 0.0465576454 - 2.5488348678 0.0518401779 - 2.6301807397 0.0576583606 - 2.7115266116 0.0639840689 - 2.7928724835 0.0716539033 - 2.8742183553 0.0887572896 - 2.9555642272 0.1154973076 - 3.0369100991 0.1482113906 - 3.1182559710 0.1964570057 - 3.1996018429 0.2491376075 - 3.2809477148 0.3313953776 - 3.3622935867 0.3360763659 - 3.4436394586 0.3433415730 - 3.5249853305 0.3580093460 - 3.6063312024 0.3744980271 - 3.6876770743 0.3933424394 - 3.7690229462 0.4060217184 - 3.8503688181 0.4147328225 - 3.9317146900 0.4238452362 - 4.0130605619 0.4362315364 - 4.0944064338 0.4484776657 - 4.1757523057 0.4620259815 - 4.2570981776 0.4814083315 - 4.3384440495 0.5108353073 - 4.4197899214 0.5334612652 - 4.5011357933 0.5753787936 - 4.5824816652 0.6253873168 - 4.6638275371 0.6819804049 - 4.7451734090 0.7395008458 - 4.8265192809 0.8249682064 - 4.9078651527 0.9576480860 - 4.9892110246 1.1322841254 - 5.0705568965 1.5620637907 - 5.1519027684 1.1199683603 - 5.2332486403 0.9690426792 - 5.3145945122 0.9215690385 - 5.3959403841 0.8687695432 - 5.4772862560 0.7949232226 - 5.5586321279 0.7740059803 - 5.6399779998 0.7348557221 - 5.7213238717 0.7343960984 - 5.8026697436 0.6596741058 - 5.8840156155 0.6487388780 - 5.9653614874 0.6808199072 - 6.0467073593 0.5887644014 - 6.1280532312 0.4718272395 - 6.2093991031 0.1144587849 - 6.2907449750 0.0283036532 - 6.3720908469 0.0290334923 - 6.4534367188 0.0297727490 - 6.5347825907 0.0305255027 - 6.6161284626 0.0318120234 - 6.6974743345 0.0340888869 - 6.7788202064 0.0359384076 - 6.8601660783 0.0376077351 - 6.9415119501 0.0392467878 - 7.0228578220 0.0408570022 - 7.1042036939 0.0424561229 - 7.1855495658 0.0441177910 - 7.2668954377 0.0458500663 - 7.3482413096 0.0476487904 - 7.4295871815 0.0494965928 - 7.5109330534 0.0513928642 - 7.5922789253 0.0533484862 - 7.6736247972 0.0553578861 - 7.7549706691 0.0574208974 - 7.8363165410 0.0597179591 - 7.9176624129 0.0658155757 - 7.9990082848 0.0716744909 - 8.0803541567 0.1241699478 - 8.1617000286 0.1375437803 - 8.2430459005 0.1641315661 - 8.3243917724 0.1914694878 - 8.4057376443 0.2139419645 - 8.4870835162 0.2411002670 - 8.5684293881 0.2736064283 - 8.6497752600 0.3157765950 - 8.7311211319 0.4284270745 - 8.8124670038 0.4379576718 - 8.8938128757 0.4297176055 - 8.9751587475 0.4227528820 - 9.0565046194 0.4148042751 - 9.1378504913 0.4095265962 - 9.2191963632 0.4170135756 - 9.3005422351 0.4395735811 - 9.3818881070 0.4569649563 - 9.4632339789 0.4707444795 - 9.5445798508 0.4665422754 - 9.6259257227 0.4799779079 - 9.7072715946 0.4877916981 - 9.7886174665 0.4419737572 - 9.8699633384 0.4167981226 - 9.9513092103 0.4136077807 - 10.0326550822 0.3696486395 - 10.1140009541 0.3371926170 - 10.1953468260 0.2664704811 - 10.2766926979 0.2025523703 - 10.3580385698 0.1760791963 - 10.4393844417 0.1518258004 - 10.5207303136 0.2010592945 - 10.6020761855 0.2353836513 - 10.6834220574 0.2859728333 - 10.7647679293 0.3406856940 - 10.8461138012 0.3833414823 - 10.9274596731 0.4559510984 - 11.0088055450 0.6032616642 - 11.0901514168 0.7944785686 - 11.1714972887 0.8329202548 - 11.2528431606 0.7052209284 - 11.3341890325 0.6067184067 - 11.4155349044 0.5639697530 - 11.4968807763 0.5353193849 - 11.5782266482 0.5125554474 - 11.6595725201 0.4987815386 - 11.7409183920 0.5351056180 - 11.8222642639 0.6456216026 - 11.9036101358 0.7811440800 - 11.9849560077 1.0597874988 - 12.0663018796 1.0416349941 - 12.1476477515 1.1439643354 - 12.2289936234 1.3372955552 - 12.3103394953 1.8997364277 - 12.3916853672 2.6862507750 - 12.4730312391 2.1069046507 - 12.5543771110 1.8811869465 - 12.6357229829 2.4315312323 - 12.7170688548 3.1475908370 - 12.7984147267 2.3605327909 - 12.8797605986 2.4782682232 - 12.9611064705 1.1809475433 - 13.0424523424 0.6633312926 - 13.1237982142 0.6018787303 - 13.2051440861 0.5373293695 - 13.2864899580 0.5015966273 - 13.3678358299 0.4144757541 - 13.4491817018 0.4648542915 - 13.5305275737 0.0759434023 - 13.6118734456 0.0000000000 - 13.6932193175 0.0000000000 - 13.7745651894 0.0000000000 - 13.8559110613 0.0000000000 - 13.9372569332 0.0000000000 - 14.0186028051 0.0000000000 - 14.0999486770 0.0000000000 - 14.1812945489 0.0000000000 - 14.2626404208 0.0000000000 - 14.3439862927 0.0000000000 - 14.4253321646 0.0000000000 - 14.5066780365 0.0000000000 - 14.5880239084 0.0000000000 - 14.6693697803 0.0000000000 - 14.7507156522 0.0000000000 - 14.8320615241 0.0000000000 - 14.9134073960 0.0000000000 diff --git a/tests/phonopy.yaml b/tests/phonopy.yaml deleted file mode 100644 index bea1cd2e..00000000 --- a/tests/phonopy.yaml +++ /dev/null @@ -1,784 +0,0 @@ -phonopy: - version: "2.27.0" - frequency_unit_conversion_factor: 15.633302 - symmetry_tolerance: 1.00000e-03 - -space_group: - type: "Fd-3m" - number: 227 - Hall_symbol: "F 4d 2 3 -1d" - -primitive_matrix: -- [ 1.000000000000000, -0.000000000000000, 0.000000000000000 ] -- [ -0.000000000000000, 1.000000000000000, -0.000000000000000 ] -- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ] - -supercell_matrix: -- [ -2, 3, 3 ] -- [ 2, -3, 3 ] -- [ 2, 3, -3 ] - -primitive_cell: - lattice: - - [ 0.000000004184933, 2.748236761632568, 2.748236765380428 ] # a - - [ 2.748236763535134, 0.000000003520792, 2.748236766044567 ] # b - - [ 2.748236763509155, 2.748236762270724, 0.000000003546765 ] # c - points: - - symbol: Si # 1 - coordinates: [ 0.999999999311446, 0.000000000015968, 0.999999999950894 ] - mass: 28.085500 - - symbol: Si # 2 - coordinates: [ 0.249999999787064, 0.250000000695044, 0.250000000504733 ] - mass: 28.085500 - reciprocal_lattice: # without 2pi - - [ -0.181934834646952, 0.181934834494139, 0.181934834247748 ] # a* - - [ 0.181934834368188, -0.181934834684971, 0.181934834159815 ] # b* - - [ 0.181934834371627, 0.181934834409645, -0.181934834438580 ] # c* - -unit_cell: - lattice: - - [ 0.000000004184932, 2.748236761632567, 2.748236765380429 ] # a - - [ 2.748236763535134, 0.000000003520792, 2.748236766044569 ] # b - - [ 2.748236763509156, 2.748236762270723, 0.000000003546765 ] # c - points: - - symbol: Si # 1 - coordinates: [ -0.000000000688554, 0.000000000015967, -0.000000000049105 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 2 - coordinates: [ 0.249999999787064, 0.250000000695044, 0.250000000504733 ] - mass: 28.085500 - reduced_to: 2 - -supercell: - lattice: - - [ 10.992947045718715, 0.000000008317897, 0.000000008421809 ] # a - - [ 0.000000012476863, 16.489420561147497, 0.000000008647877 ] # b - - [ 0.000000012632730, 0.000000008647907, 16.489420583634697 ] # c - points: - - symbol: Si # 1 - coordinates: [ 0.999999999991716, 0.999999999877057, 0.999999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 2 - coordinates: [ 0.999999999991716, 0.166666666543724, 0.166666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 3 - coordinates: [ 0.999999999991716, 0.333333333210390, 0.333333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 4 - coordinates: [ 0.999999999991716, 0.499999999877057, 0.499999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 5 - coordinates: [ 0.999999999991716, 0.666666666543724, 0.666666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 6 - coordinates: [ 0.999999999991716, 0.833333333210390, 0.833333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 7 - coordinates: [ 0.249999999991716, 0.999999999877057, 0.166666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 8 - coordinates: [ 0.249999999991716, 0.166666666543724, 0.333333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 9 - coordinates: [ 0.249999999991716, 0.333333333210390, 0.499999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 10 - coordinates: [ 0.249999999991716, 0.499999999877057, 0.666666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 11 - coordinates: [ 0.249999999991716, 0.666666666543724, 0.833333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 12 - coordinates: [ 0.249999999991716, 0.833333333210390, 0.999999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 13 - coordinates: [ 0.499999999991716, 0.999999999877057, 0.333333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 14 - coordinates: [ 0.499999999991716, 0.166666666543724, 0.499999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 15 - coordinates: [ 0.499999999991716, 0.333333333210390, 0.666666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 16 - coordinates: [ 0.499999999991716, 0.499999999877057, 0.833333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 17 - coordinates: [ 0.499999999991716, 0.666666666543724, 0.999999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 18 - coordinates: [ 0.499999999991716, 0.833333333210390, 0.166666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 19 - coordinates: [ 0.749999999991716, 0.999999999877057, 0.499999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 20 - coordinates: [ 0.749999999991716, 0.166666666543724, 0.666666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 21 - coordinates: [ 0.749999999991716, 0.333333333210390, 0.833333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 22 - coordinates: [ 0.749999999991716, 0.499999999877057, 0.999999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 23 - coordinates: [ 0.749999999991716, 0.666666666543724, 0.166666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 24 - coordinates: [ 0.749999999991716, 0.833333333210390, 0.333333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 25 - coordinates: [ 0.999999999991716, 0.999999999877057, 0.666666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 26 - coordinates: [ 0.999999999991716, 0.166666666543724, 0.833333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 27 - coordinates: [ 0.999999999991716, 0.333333333210390, 0.999999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 28 - coordinates: [ 0.999999999991716, 0.499999999877057, 0.166666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 29 - coordinates: [ 0.999999999991716, 0.666666666543724, 0.333333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 30 - coordinates: [ 0.999999999991716, 0.833333333210390, 0.499999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 31 - coordinates: [ 0.249999999991716, 0.999999999877057, 0.833333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 32 - coordinates: [ 0.249999999991716, 0.166666666543724, 0.999999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 33 - coordinates: [ 0.249999999991716, 0.333333333210390, 0.166666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 34 - coordinates: [ 0.249999999991716, 0.499999999877057, 0.333333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 35 - coordinates: [ 0.249999999991716, 0.666666666543724, 0.499999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 36 - coordinates: [ 0.249999999991716, 0.833333333210390, 0.666666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 37 - coordinates: [ 0.499999999991716, 0.999999999877057, 0.999999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 38 - coordinates: [ 0.499999999991716, 0.166666666543724, 0.166666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 39 - coordinates: [ 0.499999999991716, 0.333333333210390, 0.333333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 40 - coordinates: [ 0.499999999991716, 0.499999999877057, 0.499999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 41 - coordinates: [ 0.499999999991716, 0.666666666543724, 0.666666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 42 - coordinates: [ 0.499999999991716, 0.833333333210390, 0.833333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 43 - coordinates: [ 0.749999999991716, 0.999999999877057, 0.166666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 44 - coordinates: [ 0.749999999991716, 0.166666666543724, 0.333333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 45 - coordinates: [ 0.749999999991716, 0.333333333210390, 0.499999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 46 - coordinates: [ 0.749999999991716, 0.499999999877057, 0.666666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 47 - coordinates: [ 0.749999999991716, 0.666666666543724, 0.833333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 48 - coordinates: [ 0.749999999991716, 0.833333333210390, 0.999999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 49 - coordinates: [ 0.999999999991716, 0.166666666543724, 0.499999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 50 - coordinates: [ 0.999999999991716, 0.333333333210390, 0.666666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 51 - coordinates: [ 0.999999999991716, 0.499999999877057, 0.833333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 52 - coordinates: [ 0.999999999991716, 0.666666666543724, 0.999999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 53 - coordinates: [ 0.999999999991716, 0.833333333210390, 0.166666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 54 - coordinates: [ 0.999999999991716, 0.999999999877057, 0.333333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 55 - coordinates: [ 0.249999999991716, 0.166666666543724, 0.666666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 56 - coordinates: [ 0.249999999991716, 0.333333333210390, 0.833333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 57 - coordinates: [ 0.249999999991716, 0.499999999877057, 0.999999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 58 - coordinates: [ 0.249999999991716, 0.666666666543724, 0.166666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 59 - coordinates: [ 0.249999999991716, 0.833333333210390, 0.333333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 60 - coordinates: [ 0.249999999991716, 0.999999999877057, 0.499999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 61 - coordinates: [ 0.499999999991716, 0.166666666543724, 0.833333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 62 - coordinates: [ 0.499999999991716, 0.333333333210390, 0.999999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 63 - coordinates: [ 0.499999999991716, 0.499999999877057, 0.166666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 64 - coordinates: [ 0.499999999991716, 0.666666666543724, 0.333333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 65 - coordinates: [ 0.499999999991716, 0.833333333210390, 0.499999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 66 - coordinates: [ 0.499999999991716, 0.999999999877057, 0.666666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 67 - coordinates: [ 0.749999999991716, 0.166666666543724, 0.999999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 68 - coordinates: [ 0.749999999991716, 0.333333333210390, 0.166666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 69 - coordinates: [ 0.749999999991716, 0.499999999877057, 0.333333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 70 - coordinates: [ 0.749999999991716, 0.666666666543724, 0.499999999887902 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 71 - coordinates: [ 0.749999999991716, 0.833333333210390, 0.666666666554569 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 72 - coordinates: [ 0.749999999991716, 0.999999999877057, 0.833333333221235 ] - mass: 28.085500 - reduced_to: 1 - - symbol: Si # 73 - coordinates: [ 0.125000000299944, 0.083333333381966, 0.083333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 74 - coordinates: [ 0.125000000299944, 0.250000000048633, 0.250000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 75 - coordinates: [ 0.125000000299944, 0.416666666715299, 0.416666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 76 - coordinates: [ 0.125000000299944, 0.583333333381966, 0.583333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 77 - coordinates: [ 0.125000000299944, 0.750000000048633, 0.750000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 78 - coordinates: [ 0.125000000299944, 0.916666666715299, 0.916666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 79 - coordinates: [ 0.375000000299944, 0.083333333381966, 0.250000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 80 - coordinates: [ 0.375000000299944, 0.250000000048633, 0.416666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 81 - coordinates: [ 0.375000000299944, 0.416666666715299, 0.583333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 82 - coordinates: [ 0.375000000299944, 0.583333333381966, 0.750000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 83 - coordinates: [ 0.375000000299944, 0.750000000048633, 0.916666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 84 - coordinates: [ 0.375000000299944, 0.916666666715299, 0.083333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 85 - coordinates: [ 0.625000000299944, 0.083333333381966, 0.416666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 86 - coordinates: [ 0.625000000299944, 0.250000000048633, 0.583333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 87 - coordinates: [ 0.625000000299944, 0.416666666715299, 0.750000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 88 - coordinates: [ 0.625000000299944, 0.583333333381966, 0.916666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 89 - coordinates: [ 0.625000000299944, 0.750000000048633, 0.083333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 90 - coordinates: [ 0.625000000299944, 0.916666666715299, 0.250000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 91 - coordinates: [ 0.875000000299944, 0.083333333381966, 0.583333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 92 - coordinates: [ 0.875000000299944, 0.250000000048633, 0.750000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 93 - coordinates: [ 0.875000000299944, 0.416666666715299, 0.916666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 94 - coordinates: [ 0.875000000299944, 0.583333333381966, 0.083333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 95 - coordinates: [ 0.875000000299944, 0.750000000048633, 0.250000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 96 - coordinates: [ 0.875000000299944, 0.916666666715299, 0.416666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 97 - coordinates: [ 0.125000000299944, 0.083333333381966, 0.750000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 98 - coordinates: [ 0.125000000299944, 0.250000000048633, 0.916666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 99 - coordinates: [ 0.125000000299944, 0.416666666715299, 0.083333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 100 - coordinates: [ 0.125000000299944, 0.583333333381966, 0.250000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 101 - coordinates: [ 0.125000000299944, 0.750000000048633, 0.416666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 102 - coordinates: [ 0.125000000299944, 0.916666666715299, 0.583333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 103 - coordinates: [ 0.375000000299944, 0.083333333381966, 0.916666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 104 - coordinates: [ 0.375000000299944, 0.250000000048633, 0.083333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 105 - coordinates: [ 0.375000000299944, 0.416666666715299, 0.250000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 106 - coordinates: [ 0.375000000299944, 0.583333333381966, 0.416666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 107 - coordinates: [ 0.375000000299944, 0.750000000048633, 0.583333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 108 - coordinates: [ 0.375000000299944, 0.916666666715299, 0.750000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 109 - coordinates: [ 0.625000000299944, 0.083333333381966, 0.083333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 110 - coordinates: [ 0.625000000299944, 0.250000000048633, 0.250000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 111 - coordinates: [ 0.625000000299944, 0.416666666715299, 0.416666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 112 - coordinates: [ 0.625000000299944, 0.583333333381966, 0.583333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 113 - coordinates: [ 0.625000000299944, 0.750000000048633, 0.750000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 114 - coordinates: [ 0.625000000299944, 0.916666666715299, 0.916666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 115 - coordinates: [ 0.875000000299944, 0.083333333381966, 0.250000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 116 - coordinates: [ 0.875000000299944, 0.250000000048633, 0.416666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 117 - coordinates: [ 0.875000000299944, 0.416666666715299, 0.583333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 118 - coordinates: [ 0.875000000299944, 0.583333333381966, 0.750000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 119 - coordinates: [ 0.875000000299944, 0.750000000048633, 0.916666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 120 - coordinates: [ 0.875000000299944, 0.916666666715299, 0.083333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 121 - coordinates: [ 0.125000000299944, 0.250000000048633, 0.583333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 122 - coordinates: [ 0.125000000299944, 0.416666666715300, 0.750000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 123 - coordinates: [ 0.125000000299944, 0.583333333381966, 0.916666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 124 - coordinates: [ 0.125000000299944, 0.750000000048633, 0.083333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 125 - coordinates: [ 0.125000000299944, 0.916666666715299, 0.250000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 126 - coordinates: [ 0.125000000299944, 0.083333333381966, 0.416666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 127 - coordinates: [ 0.375000000299944, 0.250000000048633, 0.750000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 128 - coordinates: [ 0.375000000299944, 0.416666666715300, 0.916666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 129 - coordinates: [ 0.375000000299944, 0.583333333381966, 0.083333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 130 - coordinates: [ 0.375000000299944, 0.750000000048633, 0.250000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 131 - coordinates: [ 0.375000000299944, 0.916666666715299, 0.416666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 132 - coordinates: [ 0.375000000299944, 0.083333333381966, 0.583333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 133 - coordinates: [ 0.625000000299944, 0.250000000048633, 0.916666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 134 - coordinates: [ 0.625000000299944, 0.416666666715300, 0.083333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 135 - coordinates: [ 0.625000000299944, 0.583333333381966, 0.250000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 136 - coordinates: [ 0.625000000299944, 0.750000000048633, 0.416666666747018 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 137 - coordinates: [ 0.625000000299944, 0.916666666715299, 0.583333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 138 - coordinates: [ 0.625000000299944, 0.083333333381966, 0.750000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 139 - coordinates: [ 0.875000000299944, 0.250000000048633, 0.083333333413685 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 140 - coordinates: [ 0.875000000299944, 0.416666666715300, 0.250000000080351 ] - mass: 28.085500 - reduced_to: 73 - - symbol: Si # 141 - coordinates: [ 0.875000000299944, 0.583333333381966, 0.416666666747018 ] - mass: 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0.0006052775109201, 0.0004676416188834, 0.0008889584536985 ] - - [ -0.0008886791997614, 0.0015231546623522, 0.0008739406646087 ] - - [ 0.0000224488062988, -0.0003165390661266, -0.0002135100773559 ] - - [ -0.0000000425910749, -0.0000000399712296, -0.0000000435768081 ] - - [ -0.0000754298169117, -0.0001552994245237, -0.0002783038549012 ] - - [ 0.0012723261847569, 0.0012588915663963, 0.0024087671495284 ] - - [ -0.0028488990355140, 0.0082384290119298, -0.0049747918238027 ] diff --git a/tests/quip_test.extxyz b/tests/quip_test.extxyz deleted file mode 100644 index e1e5a80d..00000000 --- a/tests/quip_test.extxyz +++ /dev/null @@ -1,34 +0,0 @@ - 24 - REF_virial="2.76493290 -0.89020105 0.71775005 -0.89020105 0.55232325 1.22843026 0.71775005 1.22843026 3.62807020" REF_energy=-117.87298620 config_type=bulk gap_rss_group=RSS energy=-117.00574538594456 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="8.12524846 -0.30866347 -0.19433248 -0.40912969 7.65689065 -0.11071315 -0.27042563 -0.58903666 7.32310065" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si -0.24822333 6.99519828 2.57176557 0.37387662 0.16752876 -0.27560715 14 0 -1 0 33 0.14602089 -0.12293866 0.18233279 - Si 0.18911967 4.81749094 0.72308850 -0.06687753 0.14359432 -0.03088354 14 0 -1 0 33 -0.25271389 -0.29145752 -0.13848370 - Si 7.80048530 0.19985411 4.53020121 -0.03524838 -0.20857078 0.08467891 14 -1 0 -1 35 -0.19642063 0.48436553 0.02217467 - Si 0.08307400 2.24040281 6.66156153 0.02927507 0.20826972 0.34343211 14 0 0 -1 36 0.07955440 0.14476408 0.13037339 - Si 2.43568470 5.77836227 0.57741197 -0.23873693 0.10284598 -0.06178493 14 0 -1 0 37 0.54354239 0.26347059 0.55394938 - Si 5.55735357 6.21803441 1.92005356 -0.04500430 -0.00176864 0.03239806 14 -1 -1 0 34 -0.00395290 -0.08833565 0.32248667 - Si 1.18219532 2.66559655 4.58551628 0.11149783 0.11260955 -0.31138252 14 0 0 -1 38 0.11477942 0.17049213 -0.27103590 - Si 6.55498874 2.31727332 4.03367813 -0.08169219 0.06019535 -0.03755093 14 -1 0 -1 38 -0.05422652 0.35862684 0.12060669 - Si 0.53787673 6.33577716 6.54609816 0.29058916 0.40323678 0.20483922 14 0 -1 -1 35 -0.00619952 0.43331569 0.15308454 - Si 6.12678231 0.38200709 0.32047449 0.28573469 -0.07806565 0.00869516 14 -1 0 0 33 0.04118499 0.40470067 -0.25060246 - Si 0.76633553 5.05095178 4.45714597 0.29953142 0.02732331 0.19824425 14 0 -1 -1 34 -0.70329674 -1.22595532 -0.24770602 - Si 5.81610741 2.53411185 1.54455013 -0.33470456 -0.26013179 0.39666280 14 -1 0 0 33 -0.11621652 0.38937546 0.06077966 - Si 2.17799611 0.18444077 5.18294475 -0.03548220 0.11195145 -0.22525153 14 0 0 -1 33 -0.15972201 0.20103066 -0.27352264 - Si 5.77225136 1.87526473 6.31038865 -0.51541232 -0.08001306 -0.06669736 14 -1 0 -1 36 0.05779734 -0.24350285 0.30891479 - Si 2.07581123 6.35071857 2.94336803 0.10059324 -0.16158013 0.05254463 14 0 -1 0 33 0.31604496 -0.30514059 -0.39490005 - Si 5.80688182 4.59129414 0.21898493 0.22681507 -0.05004179 0.05618281 14 -1 -1 0 34 -0.23994793 -0.23498546 0.32357822 - Si 0.10798037 3.01254439 2.34229475 0.22113614 -0.23095138 0.01911617 14 0 0 0 33 0.28568092 -0.16203197 -0.19935293 - Si 6.55699479 4.75476321 3.78563560 -0.00752164 -0.29695045 -0.06625199 14 -1 -1 -1 37 0.04636780 -0.33153309 -0.18317867 - Si 0.39334785 1.00242127 0.90182023 -0.33165967 -0.28318349 -0.14740815 14 0 0 0 35 0.35155086 -0.04483346 0.21808330 - Si 5.49240694 6.12086789 5.42260425 -0.28607966 0.58266019 0.17752512 14 -1 -1 -1 39 -0.15790403 0.25123466 0.10602873 - Si 4.33173970 1.77232398 3.28051436 -0.05377787 -0.01457311 -0.04671871 14 -1 0 0 37 -0.34910675 -0.22216093 -0.53712176 - Si 3.42965113 2.33463062 5.46162553 0.23954650 -0.12857978 -0.41016329 14 0 0 -1 34 0.57785377 0.11292978 -0.24047335 - Si 4.18225806 7.11551986 3.65720440 -0.00829585 0.10853388 -0.15135954 14 -1 -1 -1 37 -0.02278798 0.40018058 -0.24098442 - Si 3.68134483 4.63379913 6.13400585 -0.13810264 -0.23433925 0.25674041 14 -1 -1 -1 31 -0.29788233 -0.34161119 0.47496907 - 6 - REF_virial="-2.46248367 -0.00000000 0.00000000 -0.00000000 -2.46248367 0.00000000 0.00000000 0.00000000 -5.68662457" REF_energy=-29.84327961 config_type=bulk gap_rss_group=RSS energy=-29.514470590893069 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="7.15010967 -0.00000000 0.00000000 -3.57505483 6.19217662 -0.00000000 0.00000000 0.00000000 2.84060438" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 2.38268593 4.12811727 0.23362210 0.01112289 0.00000000 0.00000000 14 -1 -1 0 32 0.01072427 0.00000747 -0.00000000 - Si -1.19134255 6.19158452 0.23362210 -0.00556145 0.00963271 -0.00000000 14 0 -1 0 32 -0.00536861 0.00928378 -0.00000000 - Si -1.19134337 2.06465144 0.23362210 -0.00556145 -0.00963271 0.00000000 14 0 0 0 32 -0.00535569 -0.00929129 -0.00000000 - Si 1.19134337 2.06465144 0.23362210 0.00556145 -0.00963271 -0.00000000 14 0 0 0 32 0.00535571 -0.00929126 0.00000000 - Si -2.38268592 4.12811727 0.23362210 -0.01112289 0.00000000 0.00000000 14 0 -1 0 32 -0.01072429 0.00000750 0.00000000 - Si 1.19134256 6.19158452 0.23362210 0.00556145 0.00963271 0.00000000 14 -1 -1 0 32 0.00536861 0.00928379 -0.00000000 diff --git a/tests/quip_train.extxyz b/tests/quip_train.extxyz deleted file mode 100644 index c8c067fe..00000000 --- a/tests/quip_train.extxyz +++ /dev/null @@ -1,217 +0,0 @@ - 1 - REF_virial="-0.01493536 0.00000000 -0.00000000 0.00000000 -0.01238371 -0.00000000 -0.00000000 -0.00000000 -0.01474109" REF_energy=-0.84696938 config_type=IsolatedAtom gap_rss_nonperiodic=T energy=-.84696856975434798 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="20.00000000 0.00000000 0.00000000 -0.00000000 20.50000000 0.00000000 0.00000000 0.00000000 21.00000000" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 14 0 0 0 0 0.00000000 0.00000000 0.00000000 - 2 - REF_virial="53.05092973 0.00000000 0.00000000 0.00000000 -0.20781098 -0.00000000 0.00000000 -0.00000000 -0.20737148" REF_energy=2.64963928 config_type=dimer gap_rss_nonperiodic=T energy=2.6495835860240344 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="15.00000000 0.00000000 0.00000000 -0.00000000 15.50000000 0.00000000 0.00000000 0.00000000 16.00000000" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 0.00000000 0.00000000 0.00000000 -35.48083138 0.00000000 -0.00000000 14 0 0 0 1 -35.59666969 0.00000000 0.00000000 - Si 1.50000000 0.00000000 0.00000000 35.48083138 -0.00000000 0.00000000 14 0 0 0 1 35.59666969 0.00000000 0.00000000 - 2 - REF_virial="19.94439369 0.00000000 0.00000000 0.00000000 -0.14483818 -0.00000000 0.00000000 -0.00000000 -0.14376408" REF_energy=-2.82750866 config_type=dimer gap_rss_nonperiodic=T energy=-2.8275914949816960 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="15.00000000 0.00000000 0.00000000 -0.00000000 15.50000000 0.00000000 0.00000000 0.00000000 16.00000000" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 0.00000000 0.00000000 0.00000000 -11.47633874 -0.00000000 -0.00000000 14 0 0 0 1 -12.47256437 0.00000000 0.00000000 - Si 1.75000005 0.00000000 0.00000000 11.47633874 0.00000000 0.00000000 14 0 0 0 1 12.47256437 0.00000000 0.00000000 - 2 - REF_virial="7.14465799 0.00000000 0.00000000 0.00000000 -0.08989529 -0.00000000 0.00000000 -0.00000000 -0.08593611" REF_energy=-4.84248485 config_type=dimer gap_rss_nonperiodic=T energy=-4.8423471652598131 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="15.00000000 0.00000000 0.00000000 -0.00000000 15.50000000 0.00000000 0.00000000 0.00000000 16.00000000" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 0.00000000 0.00000000 0.00000000 -3.61522516 0.00000000 -0.00000000 14 0 0 0 1 -4.10243650 0.00000000 0.00000000 - Si 1.99999995 0.00000000 0.00000000 3.61522516 -0.00000000 0.00000000 14 0 0 0 1 4.10243650 0.00000000 0.00000000 - 8 - REF_virial="-3.18910889 0.00000001 -0.00000413 0.00000001 1.98758485 0.00000058 -0.00000413 0.00000058 5.53188343" REF_energy=-40.13127081 config_type=bulk gap_rss_group=RSS energy=-40.131275572307359 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="5.26905483 -0.00000001 -0.00000236 0.00000001 5.01239795 0.00000210 -2.63453241 -2.50619920 4.96344588" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 1.41377616 -0.68477045 3.72330374 -0.47882457 -0.00723491 -0.10022947 14 -1 0 -1 32 -0.41478054 -0.00178618 -0.12058952 - Si 1.22074632 1.82142774 1.24014121 0.47882457 -0.00723492 0.10022946 14 0 0 0 32 0.41478076 -0.00178562 0.12059070 - Si -1.41378057 -0.68477042 3.72330406 0.47882477 -0.00723491 -0.10022990 14 0 0 -1 32 0.41479331 -0.00178612 -0.12058111 - Si 4.04830300 1.82142776 1.24014089 -0.47882477 -0.00723491 0.10022989 14 -1 0 0 32 -0.41479345 -0.00178555 0.12058230 - Si 1.43337150 1.82016006 3.71418479 -0.63329003 0.00723491 -0.04310573 14 -1 -1 -1 32 -0.57893262 0.00178572 -0.01401362 - Si 1.20115088 4.32635830 1.24926245 0.63329003 0.00723491 0.04310573 14 0 -1 0 32 0.57893254 0.00178607 0.01401250 - Si -1.43337609 1.82016004 3.71418593 0.63329012 0.00723491 -0.04310630 14 0 -1 -1 32 0.57894448 0.00178566 -0.01400664 - Si 4.06789853 4.32635827 1.24926132 -0.63329012 0.00723491 0.04310630 14 -1 -1 0 32 -0.57894450 0.00178601 0.01400538 - 10 - REF_virial="0.59539141 -0.07503410 0.14708524 -0.07503410 0.32875438 -0.05110888 0.14708524 -0.05110888 6.86436711" REF_energy=-50.09871515 config_type=bulk gap_rss_group=RSS energy=-50.098693647383044 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="5.42986252 -1.45821223 -0.16625306 1.46344584 5.45229528 -0.01385579 0.14198243 -0.02356831 4.73641846" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 4.05857275 0.63075711 3.44333031 0.08578628 -0.08124639 -0.00516250 14 -1 0 -1 44 -0.02714603 -0.09083282 -0.00163967 - Si 3.52907137 3.15996311 3.46491577 -0.01113548 -0.09426998 0.00350854 14 0 -1 -1 48 0.05961766 -0.13107027 -0.01461622 - Si 1.60796317 0.15365241 3.51224228 -0.00033803 0.00306791 0.00143192 14 0 0 -1 46 -0.00846049 0.02063795 -0.00449325 - Si 6.04818448 3.67175628 3.39303185 -0.08020182 0.09443517 0.02845523 14 -1 -1 -1 44 0.02591675 0.05318621 0.00917032 - Si 5.81951028 3.09110129 1.02870525 -0.12161539 -0.03376705 -0.01061162 14 -1 -1 0 44 -0.01027608 -0.05701261 -0.01342944 - Si 0.65540860 1.02771667 1.17655733 -0.02974026 -0.08117767 -0.00606003 14 0 0 0 48 -0.07266551 0.03870081 0.01109594 - Si 2.27480654 2.91080038 1.13170662 -0.01024743 -0.00603004 0.00095869 14 0 -1 0 46 -0.02474249 -0.01438725 0.00682967 - Si 4.15367471 1.26974686 1.07318487 0.12445302 0.02542873 -0.01006698 14 -1 0 0 44 0.03370921 0.09050777 0.00488806 - Si 3.89477960 4.79807709 1.09845051 0.03636876 0.09206358 -0.00139414 14 0 -1 0 48 0.11564309 0.08889773 -0.00076360 - Si 1.15127411 2.59425620 3.53562185 0.00667034 0.08149574 -0.00105913 14 0 0 -1 48 -0.09159611 0.00137248 0.00295820 - 12 - REF_virial="4.28066525 -1.22183315 1.90232644 -1.22183315 2.83091779 3.36329180 1.90232644 3.36329180 -0.21313499" REF_energy=-59.04060209 config_type=bulk gap_rss_group=RSS energy=-59.040602693749420 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="4.80071123 -0.36972768 1.50051882 -2.81675385 3.90575087 1.49719529 -2.85244564 -5.06493433 7.85735883" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si -1.64215572 -1.42336623 9.12387310 0.00517749 -0.00095507 0.00218220 14 -1 -1 -1 39 0.01084498 -0.00656148 -0.00419133 - Si -4.04155745 -1.24016334 8.37229438 -0.00055825 -0.00278666 0.00062118 14 0 -1 -1 40 0.00711178 0.00780264 0.00656460 - Si -2.62907711 -3.19291248 7.62556231 0.00172686 0.00292637 -0.00081122 14 0 0 -1 41 -0.01676289 0.00380040 -0.00915539 - Si -0.50070000 0.60833335 1.73080518 0.00142842 0.00047284 -0.00440327 14 0 0 0 40 0.00232684 -0.00125198 0.00422060 - Si -1.90654310 2.56031987 2.47949177 -0.00101138 0.00583540 -0.00685128 14 0 -1 0 40 -0.00300182 0.00705374 0.00181892 - Si 0.49345453 2.37655967 3.23113814 -0.00319447 0.00388563 -0.00511927 14 -1 -1 0 40 0.00099499 -0.00848154 -0.00285345 - Si -1.91504855 -1.92492244 5.66038219 -0.00715495 -0.00693544 0.01133793 14 0 0 -1 40 -0.02081941 -0.00157820 0.00065440 - Si -0.92958962 -0.15650939 7.15853157 0.00217323 -0.00135497 0.01091378 14 -1 -1 -1 40 0.01004674 -0.01443522 0.00182023 - Si -3.32996062 0.02740025 6.40755275 0.00599156 -0.00593645 0.00046364 14 0 -1 -1 40 0.00663934 0.00695710 0.01001015 - Si -0.21780436 1.11032152 5.19630743 -0.00101807 -0.00186165 -0.00840980 14 -1 -1 0 40 0.00500514 -0.00680309 -0.00762107 - Si -1.21039380 -0.65967281 3.69539656 0.00727248 0.00412728 -0.00417758 14 0 0 0 40 -0.00282761 0.00371431 -0.00637153 - Si -2.61648405 1.29210231 4.44245529 -0.01083291 0.00258271 0.00425369 14 0 -1 0 40 0.00044193 0.00978332 0.00510386 - 6 - REF_virial="3.72962716 -0.00000000 0.00000000 -0.00000000 -0.27414841 0.00000000 0.00000000 0.00000000 -1.45237297" REF_energy=-26.89151517 config_type=bulk gap_rss_group=RSS energy=-26.891515395183525 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="4.29071413 -0.00000000 0.00000000 0.00000000 7.43459285 0.00000000 0.00000000 0.00000000 4.20192229" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 4.28689964 2.47821796 2.10096114 0.01111140 -0.00079051 0.00000000 14 -1 0 0 32 0.10717667 -0.00062871 0.00000000 - Si 0.00381449 4.95637489 2.10096114 -0.01111140 0.00079051 -0.00000000 14 0 -1 0 32 -0.10717668 0.00062870 -0.00000000 - Si 2.14917155 6.19551439 2.10096114 -0.01111140 -0.00079051 0.00000000 14 -1 -1 0 32 -0.10717657 -0.00062889 -0.00000000 - Si 2.14154258 1.23907846 2.10096114 0.01111140 0.00079051 -0.00000000 14 0 0 0 32 0.10717648 0.00062879 0.00000000 - Si 0.00000000 0.00000000 2.10096114 0.00000000 0.00000000 -0.00000000 14 0 0 0 32 0.00000000 0.00000001 -0.00000000 - Si 2.14535706 3.71729642 2.10096114 0.00000000 0.00000000 -0.00000000 14 0 0 0 32 0.00000010 0.00000010 0.00000000 - 8 - REF_virial="0.48548837 0.75845823 0.01736847 0.75845823 -1.22949776 1.14790241 0.01736847 1.14790241 -1.02678439" REF_energy=-39.31309917 config_type=bulk gap_rss_group=RSS energy=-39.313152282487899 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="2.58092417 -0.06837628 0.19200237 -1.13028467 5.96749148 -0.24659683 -0.38624564 -1.50256682 9.42961230" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 1.20141690 2.41199376 1.75219180 -0.15625939 -0.23068069 -0.14368404 14 -1 0 0 37 -0.27121662 0.47369168 -0.21182822 - Si -0.45353920 -0.31621914 9.22108310 -0.11613099 0.26900636 -0.33685073 14 0 0 -1 39 0.09357955 0.19167398 -0.53306431 - Si 2.26946843 -0.31832606 4.95307966 0.08037186 0.21553879 -0.43179051 14 -1 0 -1 39 0.12086132 0.19986894 0.03377307 - Si -0.53836923 2.02021227 5.43900371 0.05692884 -0.06144815 0.67825688 14 0 0 -1 36 0.00187713 -0.17341396 0.48454349 - Si 1.02779585 3.38246538 3.95456468 -0.00791593 -0.09829644 -0.07866119 14 -1 -1 0 36 -0.00975919 -0.35017991 -0.10471110 - Si 0.95763703 0.03341982 2.52998147 -0.20467162 -0.02560359 0.51431016 14 0 0 0 41 -0.00692717 0.14872214 0.29578206 - Si 1.32145541 4.68125354 0.46551457 0.10713348 -0.14535489 0.24069822 14 -1 -1 0 37 0.05636044 -0.46746551 0.51822696 - Si -0.87288707 1.72772616 7.88985204 0.24054375 0.07683860 -0.44227879 14 0 -1 -1 35 0.01522454 -0.02289735 -0.48272195 - 16 - REF_virial="-0.08109805 -0.36827685 -0.70617661 -0.36827685 7.28786361 -0.47684215 -0.70617661 -0.47684215 5.66283772" REF_energy=-78.37831617 config_type=bulk gap_rss_group=RSS energy=-78.378317213957530 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="4.98091177 0.14753413 0.57887433 0.04102488 4.71154687 -1.52725083 2.03823517 3.37322121 13.86566952" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 6.10244785 5.35286248 11.15454064 -0.06157980 0.17279710 0.42080859 14 -1 -1 -1 27 -0.05222990 0.13677933 0.46290889 - Si 2.62142575 4.58187368 8.66373985 0.05783789 -0.17851103 -0.43349878 14 0 0 -1 28 0.04281944 -0.12843258 -0.41377374 - Si 0.97600242 5.23286252 1.00181527 0.06890688 -0.11832708 -0.45785488 14 0 -1 0 27 0.07343292 -0.10922523 -0.48077054 - Si 4.42149680 1.29695661 5.01574376 -0.06764988 0.12640260 0.46770803 14 -1 0 0 28 -0.05595335 0.10007364 0.43032317 - Si 0.95880820 2.88031712 1.76312142 0.06025722 -0.17644914 -0.42818279 14 0 0 0 27 0.05447434 -0.13731057 -0.47026405 - Si 4.43818912 3.64941381 4.25301471 -0.05771054 0.17825125 0.44158294 14 -1 -1 0 28 -0.04179648 0.12677843 0.42130290 - Si 6.08529720 3.00009996 11.91507463 -0.07210400 0.11847715 0.46102763 14 -1 0 -1 27 -0.07891932 0.11193221 0.48358130 - Si 2.63726904 6.93429443 7.90241128 0.06862452 -0.12215754 -0.47330329 14 0 -1 -1 28 0.05669014 -0.10152154 -0.43419836 - Si 1.94746447 3.57659387 3.96429613 -0.05713741 0.17547081 0.43609593 14 0 -1 0 28 -0.04329413 0.12717521 0.41981598 - Si 3.44936392 2.95494101 2.05303176 0.05535279 -0.17870359 -0.43178808 14 -1 0 0 27 0.05099743 -0.13806821 -0.47490803 - Si 5.12728687 7.00764532 8.19162132 0.07507044 -0.12120689 -0.47047255 14 -1 -1 -1 28 0.05956480 -0.10034744 -0.42867324 - Si 3.59458737 2.92570944 11.62513871 -0.06818095 0.12119416 0.46587719 14 0 0 -1 27 -0.07388383 0.11252988 0.48757232 - Si 5.11216498 4.65485800 8.95211737 0.05767392 -0.17516932 -0.42671193 14 -1 0 -1 28 0.04603149 -0.12794750 -0.41131278 - Si 3.61191020 5.27860876 10.86475792 -0.05629657 0.17376487 0.42340439 14 0 -1 -1 27 -0.05028933 0.13758099 0.46762574 - Si 1.93097999 1.22388079 4.72617205 -0.06865056 0.12486285 0.46697309 14 0 0 0 28 -0.05635793 0.09966762 0.42643148 - Si 3.46668048 5.30749999 1.29174732 0.06558605 -0.12069618 -0.46166550 14 -1 -1 0 27 0.06871371 -0.10966425 -0.48566105 - 8 - REF_virial="8.95522186 -0.11427578 0.00000023 -0.11427578 8.95522439 0.00000112 0.00000023 0.00000112 -8.31461468" REF_energy=-38.52940363 config_type=bulk gap_rss_group=RSS energy=-38.529400512873025 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="5.51937174 -0.00931175 -0.00000003 -0.00931186 5.51937252 -0.00000019 -0.00000020 -0.00000103 5.97620769" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 1.11173647 2.75322403 1.33737478 0.84024073 0.03216029 -0.34792810 14 0 0 0 28 0.71639131 0.01938463 -0.22307418 - Si 4.39832337 2.75683672 1.33737476 -0.84024070 -0.03216017 -0.34792809 14 -1 -1 0 28 -0.71639181 -0.01938484 -0.22307333 - Si 2.75671775 1.11175333 4.63883276 -0.02623634 0.83974882 0.34792807 14 0 0 -1 28 -0.03730443 0.71618775 0.22307010 - Si 2.75334176 4.39830546 4.63883264 0.02623631 -0.83974894 0.34792812 14 -1 -1 -1 28 0.03730458 -0.71618571 0.22307505 - Si 1.11175409 2.75671746 4.63883271 0.83974875 -0.02623637 0.34792809 14 0 0 -1 28 0.71618569 -0.03730439 0.22307333 - Si 4.39830543 2.75334132 4.63883269 -0.83974877 0.02623625 0.34792810 14 -1 -1 -1 28 -0.71618530 0.03730412 0.22307416 - Si 2.75683631 4.39832425 1.33737471 -0.03216020 -0.84024077 -0.34792807 14 -1 -1 0 28 -0.01938443 -0.71639597 -0.22307008 - Si 2.75322353 1.11173644 1.33737483 0.03216022 0.84024089 -0.34792812 14 0 0 0 28 0.01938439 0.71639441 -0.22307504 - 6 - REF_virial="-0.93208543 -0.12604263 0.00000015 -0.12604263 -0.95505408 0.00000017 0.00000015 0.00000017 5.05865783" REF_energy=-32.14095120 config_type=bulk gap_rss_group=RSS energy=-32.140963127674695 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="3.97656161 0.18613281 -0.00000015 -0.17546340 3.97704664 -0.00000015 -1.90054894 -2.08158954 7.57671708" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 1.90054919 2.08158991 5.05114450 -0.00000000 -0.00000000 0.00000000 14 -1 -1 -1 30 0.00000035 -0.00000038 -0.00000051 - Si -0.00000001 0.00000008 2.52557228 0.00000000 -0.00000000 0.00000000 14 0 0 0 30 0.00000053 -0.00000032 0.00000066 - Si -0.08773161 1.98852333 1.26278611 -0.00000000 -0.00000000 -0.00000000 14 0 -1 0 30 -0.00000041 0.00000035 -0.00000066 - Si -0.08773154 1.98852342 6.31393067 0.00000000 0.00000000 0.00000000 14 0 -1 -1 30 -0.00000032 0.00000037 0.00000051 - Si 1.90054915 2.08158969 -0.00000015 -0.00000000 0.00000000 -0.00000000 14 -1 0 0 30 -0.00000003 0.00000000 0.00000007 - Si 1.98828085 0.09306654 3.78835839 0.00000000 0.00000000 0.00000000 14 -1 0 -1 30 -0.00000011 -0.00000003 -0.00000007 - 10 - REF_virial="2.94416527 -0.84595847 1.53657087 -0.84595847 0.46610525 0.22632769 1.53657087 0.22632769 0.85474501" REF_energy=-49.60236399 config_type=bulk gap_rss_group=RSS energy=-49.602356012252841 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="4.02651667 -0.03003728 0.26625331 -0.03477487 3.80288797 -0.37408008 0.50274786 -0.63845713 12.86390752" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 1.95853534 0.35920617 11.20506040 -0.14804561 -0.14086932 -0.67170059 14 0 0 -1 30 -0.22988661 -0.10014226 -0.55153590 - Si 3.98038392 0.35033078 12.70882473 -0.00937004 -0.04908770 0.46841767 14 -1 0 -1 30 -0.27861820 -0.37781456 0.53746515 - Si 0.87283440 3.37930362 1.77391915 0.30601708 -0.05951895 0.21746379 14 0 -1 0 34 0.30250815 0.04605396 0.02480132 - Si 3.53692542 1.46583451 2.19215550 0.13035598 -0.15166720 0.12178552 14 -1 0 0 35 0.21567926 -0.09586639 0.27712016 - Si 2.15386164 0.55276184 3.92528337 0.06155990 -0.07783198 -0.63537966 14 0 0 0 36 0.01457532 -0.01523698 -0.44882893 - Si 0.82868038 1.72614262 5.46489077 -0.01787177 0.19598865 -0.29498024 14 0 -1 0 31 -0.23623307 0.03208458 -0.13426029 - Si 3.52621997 0.89042433 7.79354335 0.01141400 0.13605153 0.55896679 14 -1 0 -1 29 -0.20629733 0.45239365 0.19437373 - Si 1.99554814 2.74857735 7.26820108 0.04166545 0.02304160 0.42148189 14 0 -1 -1 28 0.12122354 -0.24959376 0.39651463 - Si 2.46307589 2.30932442 12.52312370 -0.21718659 0.38549642 0.19103794 14 0 -1 -1 32 -0.01620590 0.34151925 -0.02651798 - Si 3.40362807 3.45725900 5.30344207 -0.15853839 -0.26160305 -0.37709310 14 -1 -1 0 33 0.31325484 -0.03339748 -0.26913189 - 10 - REF_virial="47.92331766 -0.00000003 0.00000003 -0.00000003 23.27278076 0.00000000 0.00000003 0.00000000 23.27278076" REF_energy=-44.96545070 config_type=bulk gap_rss_group=RSS energy=-44.965450259566708 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="3.30744648 -0.00000000 0.00000000 -0.00000001 6.91054233 0.00000000 0.00000001 0.00000000 6.91054233" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 1.39276747 2.12602413 4.51335467 0.71225340 -0.57706029 0.20574536 14 0 0 -1 44 0.87920664 -0.68754175 0.21425823 - Si 1.39276746 4.78451820 2.39718766 0.71225339 0.57706029 -0.20574536 14 0 -1 0 44 0.87920673 0.68754182 -0.21425830 - Si 1.91467901 2.39718766 2.12602413 -0.71225339 -0.20574536 -0.57706029 14 -1 0 0 44 -0.87920657 -0.21425819 -0.68754170 - Si 1.91467901 4.51335467 4.78451820 -0.71225339 0.20574536 0.57706029 14 -1 -1 -1 44 -0.87920672 0.21425828 0.68754180 - Si 0.26095577 5.58129530 5.85245883 -0.71225339 -0.57706029 -0.20574536 14 0 -1 -1 44 -0.87920672 -0.68754182 -0.21425830 - Si 0.26095577 1.32924703 1.05808350 -0.71225339 0.57706029 0.20574536 14 0 0 0 44 -0.87920670 0.68754183 0.21425830 - Si 3.04649070 5.85245883 1.32924703 0.71225340 -0.20574536 0.57706029 14 -1 -1 0 44 0.87920671 -0.21425831 0.68754183 - Si 3.04649071 1.05808350 5.58129530 0.71225339 0.20574536 -0.57706029 14 -1 0 -1 44 0.87920678 0.21425837 -0.68754189 - Si 1.65372324 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 -1 0 0 46 -0.00000007 -0.00000006 0.00000007 - Si 0.00000000 3.45527117 3.45527117 0.00000000 0.00000000 -0.00000000 14 0 -1 -1 46 -0.00000007 -0.00000017 -0.00000003 - 12 - REF_virial="4.61089890 2.25266357 1.42215418 2.25266357 0.99739004 0.10819334 1.42215418 0.10819334 2.01483872" REF_energy=-53.27588407 config_type=bulk gap_rss_group=RSS energy=-53.275885211442485 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="7.44576406 -5.68807045 2.79902739 -2.37489245 10.39195149 -2.83051654 -3.05916873 0.62158018 5.15436842" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 1.89983263 5.60403608 -0.83795992 0.67221819 0.67746552 -1.38337514 14 -1 -1 0 18 0.84508284 0.64742575 -1.59415167 - Si 0.44950362 4.60542196 1.97750987 -0.67263488 -0.67030562 1.38233731 14 0 -1 0 18 -0.85800666 -0.64365078 1.57387564 - Si 2.64895246 5.38802504 1.46010621 1.01043203 0.03243984 0.64882345 14 -1 -1 0 20 0.86781673 0.07358620 0.57651656 - Si -0.30260098 4.82603284 -0.31659694 -0.99585865 -0.05617268 -0.64257070 14 0 -1 0 20 -0.84047752 -0.05972445 -0.56458351 - Si 2.17687773 0.85172501 5.19080192 1.25815986 0.44505440 0.74368684 14 -1 0 -1 18 1.47302541 0.51990157 0.48565398 - Si -0.50237984 -0.41251860 3.91426975 -1.27147798 -0.42795414 -0.74394295 14 0 0 -1 18 -1.50346657 -0.50707722 -0.46159578 - Si 0.74201275 1.53434256 3.41741422 -0.34702631 1.27952766 -0.64629233 14 0 0 -1 15 -0.39514611 1.12723325 -0.53458776 - Si 0.93432608 -1.09722061 5.68696704 0.33823362 -1.26581974 0.65544042 14 -1 0 -1 15 0.39863106 -1.11974392 0.48290574 - Si 2.92467281 0.46883647 0.56570013 -0.71675885 0.87121655 0.46466966 14 0 0 0 20 -0.88265543 0.55487174 0.61970031 - Si 1.68487834 3.52282284 0.25929636 0.36594845 -1.26837441 0.04881366 14 0 -1 0 16 0.26534075 -1.30268974 0.01652976 - Si 0.66646329 6.69027235 0.88019669 -0.37657524 1.26654652 -0.04811533 14 -1 -1 0 16 -0.29162319 1.28467653 0.00216376 - Si 1.80684715 -0.65058875 3.38520192 0.73533975 -0.88362390 -0.47947491 14 -1 0 0 20 0.92147869 -0.57480893 -0.60242702 - 20 - REF_virial="2.47551563 -1.44923750 -0.81909972 -1.44923750 -0.65109529 0.28728675 -0.81909972 0.28728675 3.32065920" REF_energy=-105.19663549 config_type=bulk gap_rss_group=RSS energy=-105.19662001451593 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="3.52315916 -1.42275765 -0.02168133 -1.73938417 11.26910579 -0.91417390 -4.87426927 -2.56915799 11.19787026" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si -2.76660067 5.92702729 9.35583864 0.05170268 0.01245841 -0.17776079 14 -1 -1 -1 32 -0.07702885 0.09984143 0.15208503 - Si -5.07668459 5.33467374 9.40017021 -0.37152614 0.11176905 0.05827164 14 0 -1 -1 31 -0.48971702 -0.07700430 0.17339500 - Si -0.99783587 0.62818200 4.02499900 0.27435676 0.13170361 -0.03854337 14 0 0 0 33 0.08082640 0.17187970 0.11555422 - Si -2.91997115 6.53656185 7.11066776 0.02640630 -0.14180480 0.24360411 14 -1 -1 -1 30 -0.09880287 -0.17350906 -0.14037773 - Si -0.53571886 -0.01327015 1.79300544 0.07258794 -0.91128386 0.19980400 14 0 0 0 32 0.29591515 -0.44337970 -0.04748139 - Si 1.52615305 3.55187314 0.62013334 -0.12921455 -0.37101389 -0.38869381 14 -1 0 0 30 -0.26413693 -0.42314162 -0.36608993 - Si -4.24833440 8.35953796 6.50238814 -0.34003102 -0.40816059 0.11396764 14 0 -1 -1 31 -0.17594046 -0.16792574 -0.19022408 - Si 1.06334983 7.26846792 1.14586583 0.35473730 0.70470674 0.17363907 14 -1 -1 0 31 0.43851483 0.87589794 0.09990490 - Si -3.25596949 0.81267406 7.47391701 0.25995518 -0.18615853 0.40703650 14 0 0 -1 31 0.25787302 -0.29975086 0.43906582 - Si 1.56175880 0.04634933 0.61809292 -0.41376523 -0.42980416 -0.09855338 14 -1 0 0 33 -0.16230521 -0.40646863 -0.08745913 - Si -3.74904912 4.46233917 6.29243330 -0.16331450 0.52879618 -0.07819768 14 0 -1 -1 32 -0.14408194 0.33474984 0.01661547 - Si -2.30898612 2.93249756 7.37220267 0.37204740 0.17300849 0.04811441 14 -1 0 -1 33 0.32068929 0.31155059 -0.02960143 - Si -2.02294257 -0.72082561 10.85166622 0.04569314 -0.12651094 0.44999485 14 -1 0 -1 32 0.00615767 -0.17247723 0.37443855 - Si -1.93457459 4.64469147 3.00613611 0.23957258 0.14280133 0.94943835 14 0 0 0 32 0.30613794 0.16898351 0.67682543 - Si -0.85800384 6.59070657 4.13449010 -0.28648890 -0.06620887 -0.20178049 14 -1 -1 0 30 -0.58118674 -0.06337197 -0.18208024 - Si -1.88736422 -0.85013955 8.46790369 0.15635465 0.24019795 -0.80850946 14 -1 0 -1 32 0.37009940 0.43758049 -0.27249048 - Si -2.21087804 8.36025868 3.47732188 0.02384824 0.27181088 -0.51502372 14 0 -1 0 30 0.25074975 0.26847125 -0.37136527 - Si 0.44620187 -0.87838442 5.12313330 -0.51941315 -0.10796711 -0.20447339 14 -1 0 0 32 -0.33956104 -0.15835618 -0.21807059 - Si -0.55513649 2.93692984 3.93453375 0.50697107 -0.07085709 0.01632749 14 -1 0 0 31 0.31252185 -0.17420264 0.02923597 - Si -1.04396342 7.05312028 0.22517684 -0.16047976 0.50251720 -0.14866198 14 0 -1 0 34 -0.30672424 -0.10936682 -0.17188012 - 6 - REF_virial="1.55362348 -0.37580384 -0.28257796 -0.37580384 0.80026556 1.40013803 -0.28257796 1.40013803 0.01860022" REF_energy=-29.46086366 config_type=bulk gap_rss_group=RSS energy=-29.460864551850825 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="5.42418757 -0.00018598 0.00034849 2.71185830 4.66247679 1.20625695 2.71247320 2.40130321 4.17331999" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 5.42418463 5.84774108 4.73105319 0.01030363 -0.05757065 0.01069154 14 0 -1 -1 45 -0.00011904 -0.10366880 0.08298450 - Si 5.42433444 1.21585364 0.64887118 -0.01030363 0.05757065 -0.01069154 14 -1 0 0 45 0.00011890 0.10366949 -0.08297734 - Si 8.13643431 6.11454638 4.38045388 0.00921198 -0.00400893 -0.06265867 14 -1 -1 -1 45 -0.00051112 0.05060598 -0.12386700 - Si 2.71208471 0.94904657 0.99947134 -0.00921198 0.00400893 0.06265867 14 0 0 0 45 0.00051113 -0.05060073 0.12386276 - Si 6.77995352 3.53190676 2.69024815 -0.00112582 -0.00611359 0.00864950 14 -1 -1 -1 46 -0.00529628 0.00126126 0.00204057 - Si 4.06856555 3.53168763 2.68967855 0.00112582 0.00611359 -0.00864950 14 0 0 0 46 0.00529641 -0.00126719 -0.00204349 - 12 - REF_virial="4.01872642 -0.74566563 0.89860562 -0.74566563 0.44412768 -0.23436493 0.89860562 -0.23436493 2.76559985" REF_energy=-62.34714412 config_type=bulk gap_rss_group=RSS energy=-62.347118717220354 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="3.65280141 0.55656204 -0.45524310 -0.22646078 6.90537864 -0.37965590 2.32757741 4.35577870 8.62193588" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 0.66139331 5.88445568 -0.27780208 -0.13069471 0.13740980 -0.28348961 14 0 -1 0 31 -0.21215928 0.13777835 -0.35022597 - Si 0.85114305 3.89585216 0.94011399 -0.39549034 -0.08727275 0.32107222 14 0 0 0 36 -0.34218708 0.00549095 0.61999613 - Si 2.95488448 9.26613422 6.16989880 -0.27533575 0.15088892 0.17020061 14 0 -1 -1 35 -0.20220713 0.11872393 0.46598006 - Si 2.09952749 7.75620236 2.42943765 0.24096944 0.21614137 0.01737236 14 0 -1 0 34 0.12372567 0.03190128 -0.11142208 - Si 4.02173977 2.40585045 3.11462605 -0.08305962 0.39550283 0.27572931 14 -1 0 0 33 0.07880549 0.43462523 0.70116659 - Si 2.83868588 4.20589392 2.09699966 0.28855926 -0.38283547 0.21108253 14 -1 0 0 35 -0.04770588 -0.29911113 0.27019704 - Si 5.80904187 6.97061653 7.92602691 -0.09862323 0.12012778 -0.10850605 14 -1 0 -1 35 0.01194721 -0.11445263 -0.53402638 - Si 2.32978430 5.82204615 3.73115638 0.00353391 -0.20407071 -0.08874429 14 0 -1 0 31 0.18761322 -0.20888652 -0.45600265 - Si 2.36966784 7.50297432 0.07263962 0.38277358 -0.22248720 -0.10797456 14 -1 -1 0 32 0.13735880 -0.17525347 -0.13862302 - Si 4.35186537 5.75155048 4.86463988 -0.02259921 -0.14388593 -0.18299022 14 -1 0 -1 33 0.07337373 -0.08849209 -0.11302348 - Si 3.75862331 7.06096622 6.72913876 0.04656748 0.26280471 0.00674433 14 -1 0 -1 36 0.10163090 0.28771453 -0.19496918 - Si 4.71030021 3.41217699 5.18423509 0.04339920 -0.24232335 -0.23049665 14 -1 0 -1 33 0.08980435 -0.13003842 -0.15904704 - 8 - REF_virial="3.16979285 0.89948511 -0.88492594 0.89948511 8.81919168 -1.00876930 -0.88492594 -1.00876930 2.56378435" REF_energy=-42.09051044 config_type=bulk gap_rss_group=RSS energy=-42.090506317155267 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="6.62029269 -0.38760303 -0.04036681 0.18934621 3.68392549 -0.14829655 0.18159082 0.29465939 6.70784701" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 4.64002514 0.01919058 6.20830229 0.37817695 0.24743431 0.03108503 14 -1 0 -1 33 0.33143854 0.36223055 0.07937498 - Si 2.49517558 3.80824396 6.03791958 0.04496591 0.69840672 -0.11310536 14 0 -1 -1 33 0.06917176 0.76119628 -0.03030209 - Si 1.31982482 1.80814299 0.39154021 -0.46206365 -0.64065454 0.45948754 14 0 -1 0 33 -0.57409023 -0.82969398 0.41857095 - Si 5.56959802 1.57708237 0.39233296 -0.09995643 -0.31671874 -0.30027675 14 -1 -1 0 33 -0.04011086 -0.29513017 -0.17278276 - Si 4.76458877 3.57392300 3.70437605 0.25063717 0.07120411 -0.27656881 14 -1 -1 -1 33 0.34649407 0.01503572 -0.46652202 - Si 2.42392250 3.71642322 3.68956050 -0.16257460 0.13974576 -0.20234534 14 0 -1 -1 33 -0.15525818 0.18342425 -0.08114433 - Si 1.34659842 1.89866949 2.77466517 -0.04776429 -0.14204320 -0.00326136 14 0 -1 0 33 -0.05584953 -0.09795015 -0.06568188 - Si 5.59453189 1.64617724 2.72974137 0.09857894 -0.05737442 0.40498506 14 -1 0 0 33 0.07820443 -0.09911250 0.31848716 - 18 - REF_virial="0.90182017 -0.37260356 -0.20783717 -0.37260356 5.83826998 1.06906210 -0.20783717 1.06906210 5.56673247" REF_energy=-88.67168828 config_type=bulk gap_rss_group=RSS energy=-88.671689991513389 cutoff=5.00000000 nneightol=1.20000000 pbc="T T T" Lattice="3.56624534 -0.52478229 0.96895177 0.95302038 10.02075072 0.72941627 -2.47155676 -4.60172580 8.12684322" Properties=species:S:1:pos:R:3:REF_forces:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1:force:R:3 - Si 2.25651015 3.39946048 7.90199346 -0.58589446 -0.02887215 0.61925891 14 -1 -1 -1 39 -0.41487961 -0.21444768 0.78261493 - Si 3.21403613 1.48926456 1.02993020 -0.18548936 0.25981132 -0.10045628 14 -1 0 0 37 -0.47005391 0.37379367 -0.08795974 - Si 0.53428006 -0.99536562 2.06747152 -0.06325794 -0.25567627 -0.42499306 14 0 0 0 34 -0.01055281 -0.31913819 0.07263565 - Si 1.00904777 1.26935000 1.82915677 0.09449135 0.51059093 0.00762235 14 0 0 0 36 0.27016633 0.45895311 0.09049534 - Si -0.06586253 3.20374132 8.86264283 0.53568063 0.13840747 -0.35981223 14 0 -1 -1 37 0.24775596 -0.01394659 -0.65425211 - Si 1.85645224 5.82317425 7.80938853 0.12159010 -0.23030459 -0.47361512 14 -1 -1 -1 37 0.06120062 -0.11498383 -0.34489739 - Si -0.64287519 1.82968449 5.50173415 -0.08178335 -0.35809888 0.36958356 14 0 0 -1 39 -0.28329810 -0.10710354 -0.18877258 - Si 0.83164138 -0.79979267 8.37061286 0.27222889 -0.18759938 0.20685111 14 -1 0 -1 35 0.45915595 0.04111415 -0.16212714 - Si -0.14498158 -0.95514318 4.54100173 -0.45500788 0.03973595 0.18004045 14 0 0 -1 39 -0.17692848 -0.09916094 0.28765413 - Si 0.96464973 2.99202535 3.49932461 0.70351752 -0.08182760 0.00219299 14 0 0 0 36 0.61353803 -0.37240988 -0.20500710 - Si 1.81142949 5.86776010 2.04932356 -0.10185023 -0.48973788 -0.11645231 14 0 -1 0 36 -0.25856066 -0.31468291 0.14072817 - Si 2.65251614 5.80914654 5.50056093 -0.23688981 0.06001275 0.27595462 14 -1 -1 0 37 -0.42379870 0.15238077 0.22360895 - Si 3.26818021 4.09252090 2.74832645 0.14330367 0.55597695 -0.05584555 14 -1 -1 0 37 0.07886729 0.50568669 0.06351087 - Si 1.24329915 6.97245201 4.02444551 0.39770620 0.08862257 0.40748528 14 0 -1 0 35 0.49564716 0.01921756 0.40811029 - Si 2.59345540 3.47334326 5.33721476 -0.64001565 0.08690011 -0.30825587 14 -1 -1 0 38 -0.34576726 0.25787402 -0.16748110 - Si -0.67934187 0.86692032 7.67884601 -0.40275244 -0.04583110 -0.04530678 14 0 0 -1 35 0.04307513 -0.55912928 0.04726397 - Si 1.19748719 -1.86194468 6.27566203 0.17835961 0.03444546 -0.12125754 14 -1 0 -1 36 0.14213786 0.13367761 -0.27890002 - Si 1.39574702 0.85549931 4.72144038 0.30606316 -0.09655567 -0.06299452 14 -1 0 0 35 -0.02770483 0.17230527 -0.02722513 diff --git a/tests/test.extxyz b/tests/test.extxyz deleted file mode 100644 index f5cfc84f..00000000 --- a/tests/test.extxyz +++ /dev/null @@ -1,34 +0,0 @@ -24 -Lattice="8.12524846 -0.30866347 -0.19433248 -0.40912969 7.65689065 -0.11071315 -0.27042563 -0.58903666 7.32310065" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="2.7649329010836623 -0.8902010548689393 0.7177500496586344 -0.8902010548689393 0.552323254940376 1.2284302622663703 0.7177500496586344 1.2284302622663703 3.628070197800912" REF_energy=-117.8729862 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si -0.24822333 6.99519828 2.57176557 0.37387662 0.16752876 -0.27560715 -Si 0.18911967 4.81749094 0.72308850 -0.06687753 0.14359432 -0.03088354 -Si 7.80048530 0.19985411 4.53020121 -0.03524838 -0.20857078 0.08467891 -Si 0.08307400 2.24040281 6.66156153 0.02927507 0.20826972 0.34343211 -Si 2.43568470 5.77836227 0.57741197 -0.23873693 0.10284598 -0.06178493 -Si 5.55735357 6.21803441 1.92005356 -0.04500430 -0.00176864 0.03239806 -Si 1.18219532 2.66559655 4.58551628 0.11149783 0.11260955 -0.31138252 -Si 6.55498874 2.31727332 4.03367813 -0.08169219 0.06019535 -0.03755093 -Si 0.53787673 6.33577716 6.54609816 0.29058916 0.40323678 0.20483922 -Si 6.12678231 0.38200709 0.32047449 0.28573469 -0.07806565 0.00869516 -Si 0.76633553 5.05095178 4.45714597 0.29953142 0.02732331 0.19824425 -Si 5.81610741 2.53411185 1.54455013 -0.33470456 -0.26013179 0.39666280 -Si 2.17799611 0.18444077 5.18294475 -0.03548220 0.11195145 -0.22525153 -Si 5.77225136 1.87526473 6.31038865 -0.51541232 -0.08001306 -0.06669736 -Si 2.07581123 6.35071857 2.94336803 0.10059324 -0.16158013 0.05254463 -Si 5.80688182 4.59129414 0.21898493 0.22681507 -0.05004179 0.05618281 -Si 0.10798037 3.01254439 2.34229475 0.22113614 -0.23095138 0.01911617 -Si 6.55699479 4.75476321 3.78563560 -0.00752164 -0.29695045 -0.06625199 -Si 0.39334785 1.00242127 0.90182023 -0.33165967 -0.28318349 -0.14740815 -Si 5.49240694 6.12086789 5.42260425 -0.28607966 0.58266019 0.17752512 -Si 4.33173970 1.77232398 3.28051436 -0.05377787 -0.01457311 -0.04671871 -Si 3.42965113 2.33463062 5.46162553 0.23954650 -0.12857978 -0.41016329 -Si 4.18225806 7.11551986 3.65720440 -0.00829585 0.10853388 -0.15135954 -Si 3.68134483 4.63379913 6.13400585 -0.13810264 -0.23433925 0.25674041 -6 -Lattice="7.15010967 -0.0 0.0 -3.57505483 6.19217662 -0.0 0.0 0.0 2.84060438" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="-2.4624836697284413 -2.354928118676152e-09 0.0 -2.354928118676152e-09 -2.462483674438298 0.0 0.0 0.0 -5.686624573073862" REF_energy=-29.84327961 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si 2.38268593 4.12811727 0.23362210 0.01112289 0.00000000 0.00000000 -Si -1.19134255 6.19158452 0.23362210 -0.00556145 0.00963271 -0.00000000 -Si -1.19134337 2.06465144 0.23362210 -0.00556145 -0.00963271 0.00000000 -Si 1.19134337 2.06465144 0.23362210 0.00556145 -0.00963271 -0.00000000 -Si -2.38268592 4.12811727 0.23362210 -0.01112289 0.00000000 0.00000000 -Si 1.19134256 6.19158452 0.23362210 0.00556145 0.00963271 0.00000000 diff --git a/tests/train.extxyz b/tests/train.extxyz deleted file mode 100644 index 0fae90a3..00000000 --- a/tests/train.extxyz +++ /dev/null @@ -1,217 +0,0 @@ -1 -Lattice="20.0 0.0 0.0 -0.0 20.5 0.0 0.0 0.0 21.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="-0.01493535974083289 0.0 -0.0 0.0 -0.012383705855159112 -0.0 -0.0 -0.0 -0.014741091833063403" REF_energy=-0.84696938 config_type=IsolatedAtom gap_rss_nonperiodic=T pbc="T T T" -Si 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -2 -Lattice="15.0 0.0 0.0 -0.0 15.5 0.0 0.0 0.0 16.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="53.050929730306045 0.0 0.0 0.0 -0.20781098093526743 -0.0 0.0 -0.0 -0.20737147957764032" REF_energy=2.64963928 config_type=dimer gap_rss_nonperiodic=T pbc="T T T" -Si 0.00000000 0.00000000 0.00000000 -35.48083138 0.00000000 -0.00000000 -Si 1.50000000 0.00000000 0.00000000 35.48083138 -0.00000000 0.00000000 -2 -Lattice="15.0 0.0 0.0 -0.0 15.5 0.0 0.0 0.0 16.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="19.94439368641173 0.0 0.0 0.0 -0.1448381843720385 -0.0 0.0 -0.0 -0.14376407732437685" REF_energy=-2.82750866 config_type=dimer gap_rss_nonperiodic=T pbc="T T T" -Si 0.00000000 0.00000000 0.00000000 -11.47633874 -0.00000000 -0.00000000 -Si 1.75000005 0.00000000 0.00000000 11.47633874 0.00000000 0.00000000 -2 -Lattice="15.0 0.0 0.0 -0.0 15.5 0.0 0.0 0.0 16.0" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="7.144657986261386 0.0 0.0 0.0 -0.08989529052551257 -0.0 0.0 -0.0 -0.08593610979746484" REF_energy=-4.84248485 config_type=dimer gap_rss_nonperiodic=T pbc="T T T" -Si 0.00000000 0.00000000 0.00000000 -3.61522516 0.00000000 -0.00000000 -Si 1.99999995 0.00000000 0.00000000 3.61522516 -0.00000000 0.00000000 -8 -Lattice="5.26905483 -1e-08 -2.36e-06 1e-08 5.01239795 2.1e-06 -2.63453241 -2.5061992 4.96344588" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="-3.1891088937741277 9.818211808483856e-09 -4.1334671713717025e-06 9.818211808483856e-09 1.9875848517395978 5.760017594310529e-07 -4.1334671713717025e-06 5.760017594310529e-07 5.531883428006832" REF_energy=-40.13127081 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si 1.41377616 -0.68477045 3.72330374 -0.47882457 -0.00723491 -0.10022947 -Si 1.22074632 1.82142774 1.24014121 0.47882457 -0.00723492 0.10022946 -Si -1.41378057 -0.68477042 3.72330406 0.47882477 -0.00723491 -0.10022990 -Si 4.04830300 1.82142776 1.24014089 -0.47882477 -0.00723491 0.10022989 -Si 1.43337150 1.82016006 3.71418479 -0.63329003 0.00723491 -0.04310573 -Si 1.20115088 4.32635830 1.24926245 0.63329003 0.00723491 0.04310573 -Si -1.43337609 1.82016004 3.71418593 0.63329012 0.00723491 -0.04310630 -Si 4.06789853 4.32635827 1.24926132 -0.63329012 0.00723491 0.04310630 -10 -Lattice="5.42986252 -1.45821223 -0.16625306 1.46344584 5.45229528 -0.01385579 0.14198243 -0.02356831 4.73641846" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="0.5953914147598374 -0.07503409501128151 0.1470852395151677 -0.07503409501128151 0.32875437828631915 -0.05110888190606636 0.1470852395151677 -0.05110888190606636 6.864367107115149" REF_energy=-50.09871515 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si 4.05857275 0.63075711 3.44333031 0.08578628 -0.08124639 -0.00516250 -Si 3.52907137 3.15996311 3.46491577 -0.01113548 -0.09426998 0.00350854 -Si 1.60796317 0.15365241 3.51224228 -0.00033803 0.00306791 0.00143192 -Si 6.04818448 3.67175628 3.39303185 -0.08020182 0.09443517 0.02845523 -Si 5.81951028 3.09110129 1.02870525 -0.12161539 -0.03376705 -0.01061162 -Si 0.65540860 1.02771667 1.17655733 -0.02974026 -0.08117767 -0.00606003 -Si 2.27480654 2.91080038 1.13170662 -0.01024743 -0.00603004 0.00095869 -Si 4.15367471 1.26974686 1.07318487 0.12445302 0.02542873 -0.01006698 -Si 3.89477960 4.79807709 1.09845051 0.03636876 0.09206358 -0.00139414 -Si 1.15127411 2.59425620 3.53562185 0.00667034 0.08149574 -0.00105913 -12 -Lattice="4.80071123 -0.36972768 1.50051882 -2.81675385 3.90575087 1.49719529 -2.85244564 -5.06493433 7.85735883" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="4.280665252774883 -1.221833153973699 1.9023264442447756 -1.221833153973699 2.8309177879207525 3.363291795551954 1.9023264442447756 3.363291795551954 -0.2131349858222546" REF_energy=-59.04060209 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si -1.64215572 -1.42336623 9.12387310 0.00517749 -0.00095507 0.00218220 -Si -4.04155745 -1.24016334 8.37229438 -0.00055825 -0.00278666 0.00062118 -Si -2.62907711 -3.19291248 7.62556231 0.00172686 0.00292637 -0.00081122 -Si -0.50070000 0.60833335 1.73080518 0.00142842 0.00047284 -0.00440327 -Si -1.90654310 2.56031987 2.47949177 -0.00101138 0.00583540 -0.00685128 -Si 0.49345453 2.37655967 3.23113814 -0.00319447 0.00388563 -0.00511927 -Si -1.91504855 -1.92492244 5.66038219 -0.00715495 -0.00693544 0.01133793 -Si -0.92958962 -0.15650939 7.15853157 0.00217323 -0.00135497 0.01091378 -Si -3.32996062 0.02740025 6.40755275 0.00599156 -0.00593645 0.00046364 -Si -0.21780436 1.11032152 5.19630743 -0.00101807 -0.00186165 -0.00840980 -Si -1.21039380 -0.65967281 3.69539656 0.00727248 0.00412728 -0.00417758 -Si -2.61648405 1.29210231 4.44245529 -0.01083291 0.00258271 0.00425369 -6 -Lattice="4.29071413 -0.0 0.0 0.0 7.43459285 0.0 0.0 0.0 4.20192229" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="3.729627158468836 -0.0 0.0 -0.0 -0.27414841117538996 0.0 0.0 0.0 -1.4523729699914707" REF_energy=-26.89151517 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si 4.28689964 2.47821796 2.10096114 0.01111140 -0.00079051 0.00000000 -Si 0.00381449 4.95637489 2.10096114 -0.01111140 0.00079051 -0.00000000 -Si 2.14917155 6.19551439 2.10096114 -0.01111140 -0.00079051 0.00000000 -Si 2.14154258 1.23907846 2.10096114 0.01111140 0.00079051 -0.00000000 -Si 0.00000000 0.00000000 2.10096114 0.00000000 0.00000000 -0.00000000 -Si 2.14535706 3.71729642 2.10096114 0.00000000 0.00000000 -0.00000000 -8 -Lattice="2.58092417 -0.06837628 0.19200237 -1.13028467 5.96749148 -0.24659683 -0.38624564 -1.50256682 9.4296123" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="0.48548836852322413 0.7584582262279452 0.017368470180404202 0.7584582262279452 -1.229497762337194 1.147902410615965 0.017368470180404202 1.147902410615965 -1.0267843947190367" REF_energy=-39.31309917 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si 1.20141690 2.41199376 1.75219180 -0.15625939 -0.23068069 -0.14368404 -Si -0.45353920 -0.31621914 9.22108310 -0.11613099 0.26900636 -0.33685073 -Si 2.26946843 -0.31832606 4.95307966 0.08037186 0.21553879 -0.43179051 -Si -0.53836923 2.02021227 5.43900371 0.05692884 -0.06144815 0.67825688 -Si 1.02779585 3.38246538 3.95456468 -0.00791593 -0.09829644 -0.07866119 -Si 0.95763703 0.03341982 2.52998147 -0.20467162 -0.02560359 0.51431016 -Si 1.32145541 4.68125354 0.46551457 0.10713348 -0.14535489 0.24069822 -Si -0.87288707 1.72772616 7.88985204 0.24054375 0.07683860 -0.44227879 -16 -Lattice="4.98091177 0.14753413 0.57887433 0.04102488 4.71154687 -1.52725083 2.03823517 3.37322121 13.86566952" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="-0.08109804582363796 -0.36827685348319783 -0.7061766106895883 -0.36827685348319783 7.28786360798597 -0.47684215041775874 -0.7061766106895883 -0.47684215041775874 5.6628377204460225" REF_energy=-78.37831617 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si 6.10244785 5.35286248 11.15454064 -0.06157980 0.17279710 0.42080859 -Si 2.62142575 4.58187368 8.66373985 0.05783789 -0.17851103 -0.43349878 -Si 0.97600242 5.23286252 1.00181527 0.06890688 -0.11832708 -0.45785488 -Si 4.42149680 1.29695661 5.01574376 -0.06764988 0.12640260 0.46770803 -Si 0.95880820 2.88031712 1.76312142 0.06025722 -0.17644914 -0.42818279 -Si 4.43818912 3.64941381 4.25301471 -0.05771054 0.17825125 0.44158294 -Si 6.08529720 3.00009996 11.91507463 -0.07210400 0.11847715 0.46102763 -Si 2.63726904 6.93429443 7.90241128 0.06862452 -0.12215754 -0.47330329 -Si 1.94746447 3.57659387 3.96429613 -0.05713741 0.17547081 0.43609593 -Si 3.44936392 2.95494101 2.05303176 0.05535279 -0.17870359 -0.43178808 -Si 5.12728687 7.00764532 8.19162132 0.07507044 -0.12120689 -0.47047255 -Si 3.59458737 2.92570944 11.62513871 -0.06818095 0.12119416 0.46587719 -Si 5.11216498 4.65485800 8.95211737 0.05767392 -0.17516932 -0.42671193 -Si 3.61191020 5.27860876 10.86475792 -0.05629657 0.17376487 0.42340439 -Si 1.93097999 1.22388079 4.72617205 -0.06865056 0.12486285 0.46697309 -Si 3.46668048 5.30749999 1.29174732 0.06558605 -0.12069618 -0.46166550 -8 -Lattice="5.51937174 -0.00931175 -3e-08 -0.00931186 5.51937252 -1.9e-07 -2e-07 -1.03e-06 5.97620769" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="8.955221862074868 -0.11427577633056536 2.3294171540355857e-07 -0.11427577633056536 8.955224389208405 1.1249380402415756e-06 2.3294171540355857e-07 1.1249380402415756e-06 -8.314614682040533" REF_energy=-38.52940363 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si 1.11173647 2.75322403 1.33737478 0.84024073 0.03216029 -0.34792810 -Si 4.39832337 2.75683672 1.33737476 -0.84024070 -0.03216017 -0.34792809 -Si 2.75671775 1.11175333 4.63883276 -0.02623634 0.83974882 0.34792807 -Si 2.75334176 4.39830546 4.63883264 0.02623631 -0.83974894 0.34792812 -Si 1.11175409 2.75671746 4.63883271 0.83974875 -0.02623637 0.34792809 -Si 4.39830543 2.75334132 4.63883269 -0.83974877 0.02623625 0.34792810 -Si 2.75683631 4.39832425 1.33737471 -0.03216020 -0.84024077 -0.34792807 -Si 2.75322353 1.11173644 1.33737483 0.03216022 0.84024089 -0.34792812 -6 -Lattice="3.97656161 0.18613281 -1.5e-07 -0.1754634 3.97704664 -1.5e-07 -1.90054894 -2.08158954 7.57671708" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="-0.9320854327078266 -0.1260426331439859 1.4838848420906353e-07 -0.1260426331439859 -0.9550540777354974 1.656255303545608e-07 1.4838848420906353e-07 1.656255303545608e-07 5.058657827243783" REF_energy=-32.1409512 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si 1.90054919 2.08158991 5.05114450 -0.00000000 -0.00000000 0.00000000 -Si -0.00000001 0.00000008 2.52557228 0.00000000 -0.00000000 0.00000000 -Si -0.08773161 1.98852333 1.26278611 -0.00000000 -0.00000000 -0.00000000 -Si -0.08773154 1.98852342 6.31393067 0.00000000 0.00000000 0.00000000 -Si 1.90054915 2.08158969 -0.00000015 -0.00000000 0.00000000 -0.00000000 -Si 1.98828085 0.09306654 3.78835839 0.00000000 0.00000000 0.00000000 -10 -Lattice="4.02651667 -0.03003728 0.26625331 -0.03477487 3.80288797 -0.37408008 0.50274786 -0.63845713 12.86390752" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="2.94416526806586 -0.845958468351257 1.5365708710736867 -0.845958468351257 0.46610524805939724 0.22632768753938282 1.5365708710736867 0.22632768753938282 0.8547450115104145" REF_energy=-49.60236399 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si 1.95853534 0.35920617 11.20506040 -0.14804561 -0.14086932 -0.67170059 -Si 3.98038392 0.35033078 12.70882473 -0.00937004 -0.04908770 0.46841767 -Si 0.87283440 3.37930362 1.77391915 0.30601708 -0.05951895 0.21746379 -Si 3.53692542 1.46583451 2.19215550 0.13035598 -0.15166720 0.12178552 -Si 2.15386164 0.55276184 3.92528337 0.06155990 -0.07783198 -0.63537966 -Si 0.82868038 1.72614262 5.46489077 -0.01787177 0.19598865 -0.29498024 -Si 3.52621997 0.89042433 7.79354335 0.01141400 0.13605153 0.55896679 -Si 1.99554814 2.74857735 7.26820108 0.04166545 0.02304160 0.42148189 -Si 2.46307589 2.30932442 12.52312370 -0.21718659 0.38549642 0.19103794 -Si 3.40362807 3.45725900 5.30344207 -0.15853839 -0.26160305 -0.37709310 -10 -Lattice="3.30744648 -0.0 0.0 -1e-08 6.91054233 0.0 1e-08 0.0 6.91054233" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="47.923317655463556 -3.351858028164717e-08 3.351858028164717e-08 -3.351858028164717e-08 23.2727807606803 0.0 3.351858028164717e-08 0.0 23.2727807606803" REF_energy=-44.9654507 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si 1.39276747 2.12602413 4.51335467 0.71225340 -0.57706029 0.20574536 -Si 1.39276746 4.78451820 2.39718766 0.71225339 0.57706029 -0.20574536 -Si 1.91467901 2.39718766 2.12602413 -0.71225339 -0.20574536 -0.57706029 -Si 1.91467901 4.51335467 4.78451820 -0.71225339 0.20574536 0.57706029 -Si 0.26095577 5.58129530 5.85245883 -0.71225339 -0.57706029 -0.20574536 -Si 0.26095577 1.32924703 1.05808350 -0.71225339 0.57706029 0.20574536 -Si 3.04649070 5.85245883 1.32924703 0.71225340 -0.20574536 0.57706029 -Si 3.04649071 1.05808350 5.58129530 0.71225339 0.20574536 -0.57706029 -Si 1.65372324 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 0.00000000 3.45527117 3.45527117 0.00000000 0.00000000 -0.00000000 -12 -Lattice="7.44576406 -5.68807045 2.79902739 -2.37489245 10.39195149 -2.83051654 -3.05916873 0.62158018 5.15436842" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="4.610898899154877 2.2526635741231638 1.4221541760259258 2.2526635741231638 0.9973900377131574 0.10819334473811129 1.4221541760259258 0.10819334473811129 2.01483871925527" REF_energy=-53.27588407 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si 1.89983263 5.60403608 -0.83795992 0.67221819 0.67746552 -1.38337514 -Si 0.44950362 4.60542196 1.97750987 -0.67263488 -0.67030562 1.38233731 -Si 2.64895246 5.38802504 1.46010621 1.01043203 0.03243984 0.64882345 -Si -0.30260098 4.82603284 -0.31659694 -0.99585865 -0.05617268 -0.64257070 -Si 2.17687773 0.85172501 5.19080192 1.25815986 0.44505440 0.74368684 -Si -0.50237984 -0.41251860 3.91426975 -1.27147798 -0.42795414 -0.74394295 -Si 0.74201275 1.53434256 3.41741422 -0.34702631 1.27952766 -0.64629233 -Si 0.93432608 -1.09722061 5.68696704 0.33823362 -1.26581974 0.65544042 -Si 2.92467281 0.46883647 0.56570013 -0.71675885 0.87121655 0.46466966 -Si 1.68487834 3.52282284 0.25929636 0.36594845 -1.26837441 0.04881366 -Si 0.66646329 6.69027235 0.88019669 -0.37657524 1.26654652 -0.04811533 -Si 1.80684715 -0.65058875 3.38520192 0.73533975 -0.88362390 -0.47947491 -20 -Lattice="3.52315916 -1.42275765 -0.02168133 -1.73938417 11.26910579 -0.9141739 -4.87426927 -2.56915799 11.19787026" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="2.4755156270604766 -1.4492375030676943 -0.819099724552239 -1.4492375030676943 -0.6510952898789455 0.28728675425349703 -0.819099724552239 0.28728675425349703 3.3206592000473254" REF_energy=-105.19663549 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si -2.76660067 5.92702729 9.35583864 0.05170268 0.01245841 -0.17776079 -Si -5.07668459 5.33467374 9.40017021 -0.37152614 0.11176905 0.05827164 -Si -0.99783587 0.62818200 4.02499900 0.27435676 0.13170361 -0.03854337 -Si -2.91997115 6.53656185 7.11066776 0.02640630 -0.14180480 0.24360411 -Si -0.53571886 -0.01327015 1.79300544 0.07258794 -0.91128386 0.19980400 -Si 1.52615305 3.55187314 0.62013334 -0.12921455 -0.37101389 -0.38869381 -Si -4.24833440 8.35953796 6.50238814 -0.34003102 -0.40816059 0.11396764 -Si 1.06334983 7.26846792 1.14586583 0.35473730 0.70470674 0.17363907 -Si -3.25596949 0.81267406 7.47391701 0.25995518 -0.18615853 0.40703650 -Si 1.56175880 0.04634933 0.61809292 -0.41376523 -0.42980416 -0.09855338 -Si -3.74904912 4.46233917 6.29243330 -0.16331450 0.52879618 -0.07819768 -Si -2.30898612 2.93249756 7.37220267 0.37204740 0.17300849 0.04811441 -Si -2.02294257 -0.72082561 10.85166622 0.04569314 -0.12651094 0.44999485 -Si -1.93457459 4.64469147 3.00613611 0.23957258 0.14280133 0.94943835 -Si -0.85800384 6.59070657 4.13449010 -0.28648890 -0.06620887 -0.20178049 -Si -1.88736422 -0.85013955 8.46790369 0.15635465 0.24019795 -0.80850946 -Si -2.21087804 8.36025868 3.47732188 0.02384824 0.27181088 -0.51502372 -Si 0.44620187 -0.87838442 5.12313330 -0.51941315 -0.10796711 -0.20447339 -Si -0.55513649 2.93692984 3.93453375 0.50697107 -0.07085709 0.01632749 -Si -1.04396342 7.05312028 0.22517684 -0.16047976 0.50251720 -0.14866198 -6 -Lattice="5.42418757 -0.00018598 0.00034849 2.7118583 4.66247679 1.20625695 2.7124732 2.40130321 4.17331999" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="1.5536234769266617 -0.37580384083779744 -0.2825779564740765 -0.37580384083779744 0.8002655561066949 1.4001380341856755 -0.2825779564740765 1.4001380341856755 0.018600216122763247" REF_energy=-29.46086366 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si 5.42418463 5.84774108 4.73105319 0.01030363 -0.05757065 0.01069154 -Si 5.42433444 1.21585364 0.64887118 -0.01030363 0.05757065 -0.01069154 -Si 8.13643431 6.11454638 4.38045388 0.00921198 -0.00400893 -0.06265867 -Si 2.71208471 0.94904657 0.99947134 -0.00921198 0.00400893 0.06265867 -Si 6.77995352 3.53190676 2.69024815 -0.00112582 -0.00611359 0.00864950 -Si 4.06856555 3.53168763 2.68967855 0.00112582 0.00611359 -0.00864950 -12 -Lattice="3.65280141 0.55656204 -0.4552431 -0.22646078 6.90537864 -0.3796559 2.32757741 4.3557787 8.62193588" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="4.018726416243019 -0.7456656254730896 0.8986056183728008 -0.7456656254730896 0.44412768189808816 -0.23436492767829925 0.8986056183728008 -0.23436492767829925 2.7655998509805224" REF_energy=-62.34714412 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si 0.66139331 5.88445568 -0.27780208 -0.13069471 0.13740980 -0.28348961 -Si 0.85114305 3.89585216 0.94011399 -0.39549034 -0.08727275 0.32107222 -Si 2.95488448 9.26613422 6.16989880 -0.27533575 0.15088892 0.17020061 -Si 2.09952749 7.75620236 2.42943765 0.24096944 0.21614137 0.01737236 -Si 4.02173977 2.40585045 3.11462605 -0.08305962 0.39550283 0.27572931 -Si 2.83868588 4.20589392 2.09699966 0.28855926 -0.38283547 0.21108253 -Si 5.80904187 6.97061653 7.92602691 -0.09862323 0.12012778 -0.10850605 -Si 2.32978430 5.82204615 3.73115638 0.00353391 -0.20407071 -0.08874429 -Si 2.36966784 7.50297432 0.07263962 0.38277358 -0.22248720 -0.10797456 -Si 4.35186537 5.75155048 4.86463988 -0.02259921 -0.14388593 -0.18299022 -Si 3.75862331 7.06096622 6.72913876 0.04656748 0.26280471 0.00674433 -Si 4.71030021 3.41217699 5.18423509 0.04339920 -0.24232335 -0.23049665 -8 -Lattice="6.62029269 -0.38760303 -0.04036681 0.18934621 3.68392549 -0.14829655 0.18159082 0.29465939 6.70784701" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="3.169792853887551 0.8994851119351913 -0.8849259379343694 0.8994851119351913 8.81919168219758 -1.0087692962310282 -0.8849259379343694 -1.0087692962310282 2.563784353175373" REF_energy=-42.09051044 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si 4.64002514 0.01919058 6.20830229 0.37817695 0.24743431 0.03108503 -Si 2.49517558 3.80824396 6.03791958 0.04496591 0.69840672 -0.11310536 -Si 1.31982482 1.80814299 0.39154021 -0.46206365 -0.64065454 0.45948754 -Si 5.56959802 1.57708237 0.39233296 -0.09995643 -0.31671874 -0.30027675 -Si 4.76458877 3.57392300 3.70437605 0.25063717 0.07120411 -0.27656881 -Si 2.42392250 3.71642322 3.68956050 -0.16257460 0.13974576 -0.20234534 -Si 1.34659842 1.89866949 2.77466517 -0.04776429 -0.14204320 -0.00326136 -Si 5.59453189 1.64617724 2.72974137 0.09857894 -0.05737442 0.40498506 -18 -Lattice="3.56624534 -0.52478229 0.96895177 0.95302038 10.02075072 0.72941627 -2.47155676 -4.6017258 8.12684322" Properties=species:S:1:pos:R:3:REF_forces:R:3 REF_virial="0.9018201677335853 -0.3726035645898812 -0.20783717105343535 -0.3726035645898812 5.838269980898968 1.069062098631281 -0.20783717105343535 1.069062098631281 5.566732471279451" REF_energy=-88.67168828 config_type=bulk gap_rss_group=RSS pbc="T T T" -Si 2.25651015 3.39946048 7.90199346 -0.58589446 -0.02887215 0.61925891 -Si 3.21403613 1.48926456 1.02993020 -0.18548936 0.25981132 -0.10045628 -Si 0.53428006 -0.99536562 2.06747152 -0.06325794 -0.25567627 -0.42499306 -Si 1.00904777 1.26935000 1.82915677 0.09449135 0.51059093 0.00762235 -Si -0.06586253 3.20374132 8.86264283 0.53568063 0.13840747 -0.35981223 -Si 1.85645224 5.82317425 7.80938853 0.12159010 -0.23030459 -0.47361512 -Si -0.64287519 1.82968449 5.50173415 -0.08178335 -0.35809888 0.36958356 -Si 0.83164138 -0.79979267 8.37061286 0.27222889 -0.18759938 0.20685111 -Si -0.14498158 -0.95514318 4.54100173 -0.45500788 0.03973595 0.18004045 -Si 0.96464973 2.99202535 3.49932461 0.70351752 -0.08182760 0.00219299 -Si 1.81142949 5.86776010 2.04932356 -0.10185023 -0.48973788 -0.11645231 -Si 2.65251614 5.80914654 5.50056093 -0.23688981 0.06001275 0.27595462 -Si 3.26818021 4.09252090 2.74832645 0.14330367 0.55597695 -0.05584555 -Si 1.24329915 6.97245201 4.02444551 0.39770620 0.08862257 0.40748528 -Si 2.59345540 3.47334326 5.33721476 -0.64001565 0.08690011 -0.30825587 -Si -0.67934187 0.86692032 7.67884601 -0.40275244 -0.04583110 -0.04530678 -Si 1.19748719 -1.86194468 6.27566203 0.17835961 0.03444546 -0.12125754 -Si 1.39574702 0.85549931 4.72144038 0.30606316 -0.09655567 -0.06299452 From a54996f2cb80892c2f92c23eb3cb8411efd97c9e Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 10 Oct 2024 17:26:19 +0200 Subject: [PATCH 062/112] add mpids to names --- autoplex/auto/phonons/flows.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index 1d2b61b2..7870c1c4 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -232,6 +232,7 @@ def make( w_angle=self.w_angle, supercell_settings=self.supercell_settings, ) + addDFTrand.append_name("_"+str(mp_id)) flows.append(addDFTrand) fit_input.update({mp_id: addDFTrand.output}) if self.add_dft_phonon_struct: @@ -243,6 +244,7 @@ def make( supercell_settings=self.supercell_settings, ) flows.append(addDFTphon) + addDFTphon.append_name("_"+str(mp_id)) fit_input.update({mp_id: addDFTphon.output}) if self.add_dft_random_struct and self.add_dft_phonon_struct: fit_input.update( @@ -321,6 +323,7 @@ def make( supercell_settings=self.supercell_settings, **self.benchmark_kwargs, ) + complete_bm.append_name("_"+str(benchmark_mp_ids[ibenchmark_structure])) flows.append(complete_bm) bm_outputs.append(complete_bm.output) @@ -388,6 +391,7 @@ def make( supercell_settings=self.supercell_settings, **self.benchmark_kwargs, ) + complete_bm.append_name("_"+str(benchmark_mp_ids[ibenchmark_structure])) flows.append(complete_bm) bm_outputs.append(complete_bm.output) collect_bm = write_benchmark_metrics( From 5480997c87ff8e0f1bb0aff4b89aa001157adc74 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 10 Oct 2024 17:32:38 +0200 Subject: [PATCH 063/112] switch off custodian --- autoplex/data/phonons/flows.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index 70e45181..b2298628 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -209,6 +209,7 @@ class DFTPhononMaker(PhononMaker): bulk_relax_maker: BaseVaspMaker | None = field( default_factory=lambda: DoubleRelaxMaker.from_relax_maker( TightRelaxMaker( + run_vasp_kwargs={"handlers":{}}, input_set_generator=TightRelaxSetGenerator( user_incar_settings={ "ISPIN": 1, @@ -604,6 +605,7 @@ class RandomStructuresDataGenerator(Maker): ) bulk_relax_maker: BaseVaspMaker = field( default_factory=lambda: TightRelaxMaker( + run_vasp_kwargs={"handlers":{}}, input_set_generator=TightRelaxSetGenerator( user_incar_settings={ "ISPIN": 1, From 70e90f82d5302e1311d51d0e1bb452574a6b3811 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Mon, 14 Oct 2024 20:23:04 +0200 Subject: [PATCH 064/112] fix auto flow tests, fix write_benchmark, break lots of doc strings --- autoplex/auto/phonons/flows.py | 88 ++--- autoplex/auto/phonons/jobs.py | 19 ++ autoplex/benchmark/phonons/flows.py | 11 + autoplex/benchmark/phonons/jobs.py | 92 +++--- autoplex/benchmark/phonons/utils.py | 15 +- autoplex/data/phonons/flows.py | 14 +- autoplex/data/phonons/utils.py | 2 +- tests/auto/test_auto_flows.py | 488 ++++++++++++++++++++++------ 8 files changed, 539 insertions(+), 190 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index 7870c1c4..153dd794 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -303,29 +303,33 @@ def make( hyper_list.append( {"f=" + str(atomwise_regularization_parameter): "default randstruc"} ) - + # TODO: where is the displacement? if (benchmark_structures is not None) and (benchmark_mp_ids is not None): for ibenchmark_structure, benchmark_structure in enumerate( benchmark_structures ): - complete_bm = complete_benchmark( - ibenchmark_structure=ibenchmark_structure, - benchmark_structure=benchmark_structure, - ml_model=ml_model, - ml_path=add_data_fit.output["mlip_path"], - mp_ids=mp_ids, - benchmark_mp_ids=benchmark_mp_ids, - add_dft_phonon_struct=self.add_dft_phonon_struct, - fit_input=fit_input, - symprec=self.symprec, - phonon_displacement_maker=self.phonon_displacement_maker, - dft_references=dft_references, - supercell_settings=self.supercell_settings, - **self.benchmark_kwargs, - ) - complete_bm.append_name("_"+str(benchmark_mp_ids[ibenchmark_structure])) - flows.append(complete_bm) - bm_outputs.append(complete_bm.output) + for displacement in self.displacements: + complete_bm = complete_benchmark( + ibenchmark_structure=ibenchmark_structure, + benchmark_structure=benchmark_structure, + ml_model=ml_model, + ml_path=add_data_fit.output["mlip_path"], + mp_ids=mp_ids, + benchmark_mp_ids=benchmark_mp_ids, + add_dft_phonon_struct=self.add_dft_phonon_struct, + fit_input=fit_input, + symprec=self.symprec, + phonon_displacement_maker=self.phonon_displacement_maker, + dft_references=dft_references, + supercell_settings=self.supercell_settings, + displacement=displacement, + atomwise_regularization_parameter=atomwise_regularization_parameter, + soap_dict=None, + **self.benchmark_kwargs, + ) + complete_bm.append_name("_"+str(benchmark_mp_ids[ibenchmark_structure])) + flows.append(complete_bm) + bm_outputs.append(complete_bm.output) if self.hyper_para_loop: if self.atomwise_regularization_list is None: @@ -376,31 +380,33 @@ def make( ibenchmark_structure, benchmark_structure, ) in enumerate(benchmark_structures): - complete_bm = complete_benchmark( - ibenchmark_structure=ibenchmark_structure, - benchmark_structure=benchmark_structure, - ml_model=ml_model, - ml_path=loop_data_fit.output["mlip_path"], - mp_ids=mp_ids, - benchmark_mp_ids=benchmark_mp_ids, - add_dft_phonon_struct=self.add_dft_phonon_struct, - fit_input=fit_input, - symprec=self.symprec, - phonon_displacement_maker=self.phonon_displacement_maker, - dft_references=dft_references, - supercell_settings=self.supercell_settings, - **self.benchmark_kwargs, - ) - complete_bm.append_name("_"+str(benchmark_mp_ids[ibenchmark_structure])) - flows.append(complete_bm) - bm_outputs.append(complete_bm.output) + for displacement in self.displacements: + complete_bm = complete_benchmark( + ibenchmark_structure=ibenchmark_structure, + benchmark_structure=benchmark_structure, + ml_model=ml_model, + ml_path=loop_data_fit.output["mlip_path"], + mp_ids=mp_ids, + benchmark_mp_ids=benchmark_mp_ids, + add_dft_phonon_struct=self.add_dft_phonon_struct, + fit_input=fit_input, + symprec=self.symprec, + phonon_displacement_maker=self.phonon_displacement_maker, + dft_references=dft_references, + supercell_settings=self.supercell_settings, + displacement=displacement, + # TODO add a hyper paramter here for the benchmark + atomwise_regularization_param=atomwise_regularization, + soap_dict=soap_dict, + **self.benchmark_kwargs, + ) + complete_bm.append_name("_"+str(benchmark_mp_ids[ibenchmark_structure])) + flows.append(complete_bm) + bm_outputs.append(complete_bm.output) collect_bm = write_benchmark_metrics( - ml_models=self.ml_models, benchmark_structures=benchmark_structures, - benchmark_mp_ids=benchmark_mp_ids, metrics=bm_outputs, - displacements=self.displacements, - hyper_list=hyper_list, + ) flows.append(collect_bm) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index a20495d4..83589d74 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -38,7 +38,10 @@ def complete_benchmark( # this function was put here to prevent circular import fit_input, symprec, phonon_displacement_maker: BaseVaspMaker, + displacement: float, + atomwise_regularization_parameter: float, dft_references=None, + soap_dict=None, supercell_settings: dict | None = None, relax_maker_kwargs: dict | None = None, static_maker_kwargs: dict | None = None, @@ -89,6 +92,8 @@ def complete_benchmark( # this function was put here to prevent circular import Keyword arguments that can be passed to the StaticMaker. ml_phonon_maker_kwargs: dict Keyword arguments that can be passed to the MLPhononMaker. + displacement: float + displacement used in the finite displacement method """ jobs = [] collect_output = [] @@ -120,6 +125,7 @@ def complete_benchmark( # this function was put here to prevent circular import ml_model=ml_model, potential_file=ml_potential, supercell_settings=supercell_settings, + #TODO: does the displacement go in here correctly? **ml_phonon_maker_kwargs, ) jobs.append(add_data_ml_phonon) @@ -150,6 +156,10 @@ def complete_benchmark( # this function was put here to prevent circular import benchmark_mp_id=benchmark_mp_ids[ibenchmark_structure], ml_phonon_task_doc=add_data_ml_phonon.output, dft_phonon_task_doc=dft_references, + displacement=displacement, + atomwise_regularization_parameter=atomwise_regularization_parameter, + soap_dict=soap_dict, + suffix=suffix, ) elif ( dft_references is not None @@ -164,6 +174,10 @@ def complete_benchmark( # this function was put here to prevent circular import benchmark_mp_id=benchmark_mp_ids[ibenchmark_structure], ml_phonon_task_doc=add_data_ml_phonon.output, dft_phonon_task_doc=dft_references, + displacement=displacement, + atomwise_regularization_parameter=atomwise_regularization_parameter, + soap_dict=soap_dict, + suffix=suffix, ) else: add_data_bm = PhononBenchmarkMaker(name="Benchmark").make( @@ -173,10 +187,15 @@ def complete_benchmark( # this function was put here to prevent circular import benchmark_mp_id=benchmark_mp_ids[ibenchmark_structure], ml_phonon_task_doc=add_data_ml_phonon.output, dft_phonon_task_doc=dft_references[ibenchmark_structure], + displacement=displacement, + atomwise_regularization_parameter=atomwise_regularization_parameter, + soap_dict=soap_dict, + suffix=suffix, ) jobs.append(add_data_bm) collect_output.append(add_data_bm.output) + return Response(replace=Flow(jobs), output=collect_output) diff --git a/autoplex/benchmark/phonons/flows.py b/autoplex/benchmark/phonons/flows.py index ece0dc9c..488bd744 100644 --- a/autoplex/benchmark/phonons/flows.py +++ b/autoplex/benchmark/phonons/flows.py @@ -42,6 +42,10 @@ def make( benchmark_mp_id: str, ml_phonon_task_doc: PhononBSDOSDoc, dft_phonon_task_doc: PhononBSDOSDoc, + displacement: float, + atomwise_regularization_parameter: float, + soap_dict: dict, + suffix: str, ): """ Make flow for benchmarking. @@ -58,6 +62,8 @@ def make( Phonon task doc from ML potential consisting of pymatgen band-structure object. dft_phonon_task_doc: PhononBSDOSDoc Phonon task doc from DFT runs consisting of pymatgen band-structure object. + displacement: float + displacement for finite displacement method. """ return compute_bandstructure_benchmark_metrics( ml_model=ml_model, @@ -66,4 +72,9 @@ def make( dft_imag_modes=dft_phonon_task_doc.has_imaginary_modes, ml_imag_modes=ml_phonon_task_doc.has_imaginary_modes, structure=structure, + displacement=displacement, + atomwise_regularization_parameter=atomwise_regularization_parameter, + soap_dict=soap_dict, + suffix=suffix, + mp_id=benchmark_mp_id, ) diff --git a/autoplex/benchmark/phonons/jobs.py b/autoplex/benchmark/phonons/jobs.py index abdec090..deddcbc5 100644 --- a/autoplex/benchmark/phonons/jobs.py +++ b/autoplex/benchmark/phonons/jobs.py @@ -12,12 +12,8 @@ @job def write_benchmark_metrics( - ml_models: list[str], - benchmark_structures: list[Structure], - benchmark_mp_ids: list[str], + benchmark_structures: list, metrics: list, - displacements: list[float], - hyper_list=None, ): """ Generate a text file with evaluated benchmark metrics. @@ -41,49 +37,51 @@ def write_benchmark_metrics( ------- A text file with root mean squared error between DFT and ML potential phonon band-structure """ - if hyper_list is None: - hyper_list = ["default"] + #if hyper_list is None: + # hyper_list = ["default"] + # TODO: fix this part + print(metrics) metrics_flattened = [item for sublist in metrics for item in sublist] - for ml_model in ml_models: - for benchmark_structure, mp_id in zip(benchmark_structures, benchmark_mp_ids): - structure_composition = benchmark_structure.composition.reduced_formula - with open( - f"results_{structure_composition}.txt", - "a", - encoding="utf-8", - ) as file: - file.write( - "%-11s%-11s%-12s%-18s%-12s%-55s%-16s%-14s" - % ( - "Potential", - "Structure", - "MPID", - "Displacement (Å)", - "RMSE (THz)", - "Hyperparameters (atom-wise f, n_sparse, SOAP delta)", - "imagmodes(pot)", - "imagmodes(dft)", - ) + # TODO: think about a better solution here + # the following code assumes all benchmark structures have the same composition + structure_composition=benchmark_structures[0].composition.reduced_formula + with open( + f"results_{structure_composition}.txt", + "a", + encoding="utf-8", + ) as file: + file.write( + "%-11s%-11s%-12s%-18s%-12s%-55s%-16s%-14s" + % ( + "Potential", + "Structure", + "MPID", + "Displacement (Å)", + "RMSE (THz)", + "Hyperparameters (atom-wise f, n_sparse, SOAP delta)", + "imagmodes(pot)", + "imagmodes(dft)", + ) + ) + + for metric in metrics_flattened: + with open( + f"results_{structure_composition}.txt", + "a", + encoding="utf-8", + ) as file: + file.write( + "\n%-11s%-11s%-12s%-18.2f%-12.5f%-55s%-16s%-5s" + % ( + metric["ml_model"], + structure_composition, + metric["mp_id"], + metric["displacement"], + metric["benchmark_phonon_rmse"], + str({"f=" + str(metric["atomwise_regularization_parameter"]): metric["soap_dict"]}) if metric["soap_dict"] is not None else str({"f=" + str(metric["atomwise_regularization_parameter"]): metric["suffix"]}), + str(metric["ml_imaginary_modes"]), + str(metric["dft_imaginary_modes"]), ) - for displacement in displacements: - for metric, hyper in zip(metrics_flattened, hyper_list): - with open( - f"results_{structure_composition}.txt", - "a", - encoding="utf-8", - ) as file: - file.write( - "\n%-11s%-11s%-12s%-18.2f%-12.5f%-55s%-16s%-5s" - % ( - ml_model, - structure_composition, - mp_id, - displacement, - metric["benchmark_phonon_rmse"], - str(hyper), - str(metric["ml_imaginary_modes"]), - str(metric["dft_imaginary_modes"]), - ) - ) + ) return Response(output=metrics) diff --git a/autoplex/benchmark/phonons/utils.py b/autoplex/benchmark/phonons/utils.py index 8e769202..bff2bf34 100644 --- a/autoplex/benchmark/phonons/utils.py +++ b/autoplex/benchmark/phonons/utils.py @@ -17,10 +17,15 @@ def compute_bandstructure_benchmark_metrics( ml_model: str, structure: Structure, + mp_id: str, ml_phonon_bs: PhononBandStructureSymmLine, dft_phonon_bs: PhononBandStructureSymmLine, ml_imag_modes: bool, dft_imag_modes: bool, + atomwise_regularization_parameter: float, + soap_dict: dict, + suffix: str, + displacement: float = 0.01, ): """ Compute phonon band-structure benchmark metrics and generate associated plots. @@ -70,6 +75,14 @@ def compute_bandstructure_benchmark_metrics( "benchmark_phonon_rmse": overall_rmse, "dft_imaginary_modes": dft_imag_modes, "ml_imaginary_modes": ml_imag_modes, + "ml_model": ml_model, + "mp_id": mp_id, + "structure": structure, + "displacement": displacement, + "atomwise_regularization_parameter":atomwise_regularization_parameter, + "soap_dict": soap_dict, + "suffix":suffix, + } @@ -95,7 +108,7 @@ def get_rmse( float or list[float] root mean squared error between DFT and ML phonon band-structure """ - diff = ml_bs.bands - dft_bs.bands + diff = ml_bs.bands - dft_bs.bands # TODO: check sorting rmse = np.sqrt(np.mean(diff**2)) if q_dependent_rmse: diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index b2298628..88243b13 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -93,7 +93,7 @@ class TightDFTStaticMaker(PhononDisplacementMaker): "EDIFF": 1e-7, "LAECHG": False, "LREAL": False, - "ALGO": "Normal", + "ALGO": "Normal", # maybe switch to fast to safe computing time "NSW": 0, "LCHARG": False, "SIGMA": 0.05, @@ -209,14 +209,17 @@ class DFTPhononMaker(PhononMaker): bulk_relax_maker: BaseVaspMaker | None = field( default_factory=lambda: DoubleRelaxMaker.from_relax_maker( TightRelaxMaker( - run_vasp_kwargs={"handlers":{}}, + #run_vasp_kwargs={"handlers":{}}, input_set_generator=TightRelaxSetGenerator( user_incar_settings={ "ISPIN": 1, "LAECHG": False, "ISMEAR": 0, + "ENCUT": 700, + "ISYM": 0, # to be removed "NPAR": 4, + "SIGMA": 0.05, } ) ) @@ -230,6 +233,8 @@ class DFTPhononMaker(PhononMaker): "ISPIN": 1, "LAECHG": False, "ISMEAR": 0, + "ENCUT": 700, + "SIGMA": 0.05, # to be removed "NPAR": 4, }, @@ -605,12 +610,14 @@ class RandomStructuresDataGenerator(Maker): ) bulk_relax_maker: BaseVaspMaker = field( default_factory=lambda: TightRelaxMaker( - run_vasp_kwargs={"handlers":{}}, + #run_vasp_kwargs={"handlers":{}}, input_set_generator=TightRelaxSetGenerator( user_incar_settings={ "ISPIN": 1, "LAECHG": False, + "ISYM": 0, # to be changed "ISMEAR": 0, + "SIGMA": 0.05, # to be changed back # to be removed "NPAR": 4, } @@ -777,6 +784,7 @@ def make(self, all_species: list[Species]): # to be removed "NPAR": 4, # TODO: locpot, chgcar, chg can be deactivated! + # TODO: why don't we use the IsoAtomMaker and adapt it? }, ), # we should likely remove all handlers here as well diff --git a/autoplex/data/phonons/utils.py b/autoplex/data/phonons/utils.py index fd876ca3..bceddb25 100644 --- a/autoplex/data/phonons/utils.py +++ b/autoplex/data/phonons/utils.py @@ -166,7 +166,7 @@ def check_supercells( supercell = structure.make_supercell(np.array(matrix).transpose()) a, b, c = supercell.lattice.abc num_atoms = supercell.num_sites - + print(supercell) # check if supercells are in the requirements with a certain tolerance if ( not (min_atoms * min_tolerance <= num_atoms <= max_atoms * max_tolerance) diff --git a/tests/auto/test_auto_flows.py b/tests/auto/test_auto_flows.py index a3110d06..92458f0e 100644 --- a/tests/auto/test_auto_flows.py +++ b/tests/auto/test_auto_flows.py @@ -14,136 +14,429 @@ @pytest.fixture(scope="class") def ref_paths(): return { - "tight relax": "dft_ml_data_generation/tight_relax_1/", - "tight relax 1": "dft_ml_data_generation/tight_relax_1/", - "tight relax 2": "dft_ml_data_generation/tight_relax_2/", - "static": "dft_ml_data_generation/static/", + "tight relax_test": "dft_ml_data_generation/tight_relax_1/", + "tight relax 1_test": "dft_ml_data_generation/tight_relax_1/", + "tight relax 2_test": "dft_ml_data_generation/tight_relax_2/", + "static_test": "dft_ml_data_generation/static/", "Cl-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", "Li-statisoatom": "Li_iso_atoms/Li-statisoatom/", - "dft phonon static 1/2": "dft_ml_data_generation/phonon_static_1/", - "dft phonon static 2/2": "dft_ml_data_generation/phonon_static_2/", - "dft rattle static 1/12": "dft_ml_data_generation/rand_static_1/", - "dft rattle static 2/12": "dft_ml_data_generation/rand_static_2/", - "dft rattle static 3/12": "dft_ml_data_generation/rand_static_3/", - "dft rattle static 4/12": "dft_ml_data_generation/rand_static_4/", - "dft rattle static 5/12": "dft_ml_data_generation/rand_static_5/", - "dft rattle static 6/12": "dft_ml_data_generation/rand_static_6/", - "dft rattle static 7/12": "dft_ml_data_generation/rand_static_7/", - "dft rattle static 8/12": "dft_ml_data_generation/rand_static_8/", - "dft rattle static 9/12": "dft_ml_data_generation/rand_static_9/", - "dft rattle static 10/12": "dft_ml_data_generation/rand_static_10/", - "dft rattle static 11/12": "dft_ml_data_generation/rand_static_11/", - "dft rattle static 12/12": "dft_ml_data_generation/rand_static_12/", + "dft phonon static 1/2_test": "dft_ml_data_generation/phonon_static_1/", + "dft phonon static 2/2_test": "dft_ml_data_generation/phonon_static_2/", + "dft rattle static 1/12_test": "dft_ml_data_generation/rand_static_1/", + "dft rattle static 2/12_test": "dft_ml_data_generation/rand_static_2/", + "dft rattle static 3/12_test": "dft_ml_data_generation/rand_static_3/", + "dft rattle static 4/12_test": "dft_ml_data_generation/rand_static_4/", + "dft rattle static 5/12_test": "dft_ml_data_generation/rand_static_5/", + "dft rattle static 6/12_test": "dft_ml_data_generation/rand_static_6/", + "dft rattle static 7/12_test": "dft_ml_data_generation/rand_static_7/", + "dft rattle static 8/12_test": "dft_ml_data_generation/rand_static_8/", + "dft rattle static 9/12_test": "dft_ml_data_generation/rand_static_9/", + "dft rattle static 10/12_test": "dft_ml_data_generation/rand_static_10/", + "dft rattle static 11/12_test": "dft_ml_data_generation/rand_static_11/", + "dft rattle static 12/12_test": "dft_ml_data_generation/rand_static_12/", + "tight relax_mp-22905": "dft_ml_data_generation/tight_relax_1/", + "tight relax 1_mp-22905": "dft_ml_data_generation/tight_relax_1/", + "tight relax 2_mp-22905": "dft_ml_data_generation/tight_relax_2/", + "static_mp-22905": "dft_ml_data_generation/static/", + "dft phonon static 1/2_mp-22905": "dft_ml_data_generation/phonon_static_1/", + "dft phonon static 2/2_mp-22905": "dft_ml_data_generation/phonon_static_2/", + "dft rattle static 1/12_mp-22905": "dft_ml_data_generation/rand_static_1/", + "dft rattle static 2/12_mp-22905": "dft_ml_data_generation/rand_static_2/", + "dft rattle static 3/12_mp-22905": "dft_ml_data_generation/rand_static_3/", + "dft rattle static 4/12_mp-22905": "dft_ml_data_generation/rand_static_4/", + "dft rattle static 5/12_mp-22905": "dft_ml_data_generation/rand_static_5/", + "dft rattle static 6/12_mp-22905": "dft_ml_data_generation/rand_static_6/", + "dft rattle static 7/12_mp-22905": "dft_ml_data_generation/rand_static_7/", + "dft rattle static 8/12_mp-22905": "dft_ml_data_generation/rand_static_8/", + "dft rattle static 9/12_mp-22905": "dft_ml_data_generation/rand_static_9/", + "dft rattle static 10/12_mp-22905": "dft_ml_data_generation/rand_static_10/", + "dft rattle static 11/12_mp-22905": "dft_ml_data_generation/rand_static_11/", + "dft rattle static 12/12_mp-22905": "dft_ml_data_generation/rand_static_12/", + + } + +@pytest.fixture(scope="class") +def ref_paths_mpid(): + return { + "tight relax_mp-22905": "dft_ml_data_generation/tight_relax_1/", + "tight relax 1_mp-22905": "dft_ml_data_generation/tight_relax_1/", + "tight relax 2_mp-22905": "dft_ml_data_generation/tight_relax_2/", + "static_mp-22905": "dft_ml_data_generation/static/", + "Cl-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", + "Li-statisoatom": "Li_iso_atoms/Li-statisoatom/", + "dft phonon static 1/2_mp-22905": "dft_ml_data_generation/phonon_static_1/", + "dft phonon static 2/2_mp-22905": "dft_ml_data_generation/phonon_static_2/", + "dft rattle static 1/12_mp-22905": "dft_ml_data_generation/rand_static_1/", + "dft rattle static 2/12_mp-22905": "dft_ml_data_generation/rand_static_2/", + "dft rattle static 3/12_mp-22905": "dft_ml_data_generation/rand_static_3/", + "dft rattle static 4/12_mp-22905": "dft_ml_data_generation/rand_static_4/", + "dft rattle static 5/12_mp-22905": "dft_ml_data_generation/rand_static_5/", + "dft rattle static 6/12_mp-22905": "dft_ml_data_generation/rand_static_6/", + "dft rattle static 7/12_mp-22905": "dft_ml_data_generation/rand_static_7/", + "dft rattle static 8/12_mp-22905": "dft_ml_data_generation/rand_static_8/", + "dft rattle static 9/12_mp-22905": "dft_ml_data_generation/rand_static_9/", + "dft rattle static 10/12_mp-22905": "dft_ml_data_generation/rand_static_10/", + "dft rattle static 11/12_mp-22905": "dft_ml_data_generation/rand_static_11/", + "dft rattle static 12/12_mp-22905": "dft_ml_data_generation/rand_static_12/", } + + @pytest.fixture(scope="class") def fake_run_vasp_kwargs(): return { - "tight relax": {"incar_settings": ["NSW"]}, - "tight relax 1": {"incar_settings": ["NSW"]}, - "tight relax 2": {"incar_settings": ["NSW"]}, - "dft phonon static 1/2": {"incar_settings": ["NSW", "ISMEAR"]}, - "dft phonon static 2/2": {"incar_settings": ["NSW", "ISMEAR"]}, - "dft rattle static 1/12": { + "tight relax_test": {"incar_settings": ["NSW"]}, + "tight relax 1_test": {"incar_settings": ["NSW"]}, + "tight relax 2_test": {"incar_settings": ["NSW"]}, + "dft phonon static 1/2_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 2/2_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft rattle static 1/12_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 2/12_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 3/12_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 4/12_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 5/12_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 6/12_test": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft rattle static 2/12": { + "dft rattle static 7/12_test": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft rattle static 3/12": { + "dft rattle static 8/12_test": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft rattle static 4/12": { + "dft rattle static 9/12_test": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft rattle static 5/12": { + "dft rattle static 10/12_test": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft rattle static 6/12": { + "dft rattle static 11/12_test": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft rattle static 7/12": { + "dft rattle static 12/12_test": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft rattle static 8/12": { + "tight relax_mp-22905": {"incar_settings": ["NSW"]}, + "tight relax 1_mp-22905": {"incar_settings": ["NSW"]}, + "tight relax 2_mp-22905": {"incar_settings": ["NSW"]}, + "dft phonon static 1/2_mp-22905": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 2/2_mp-22905": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft rattle static 1/12_mp-22905": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft rattle static 9/12": { + "dft rattle static 2/12_mp-22905": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft rattle static 10/12": { + "dft rattle static 3/12_test": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft rattle static 11/12": { + "dft rattle static 4/12_mp-22905": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft rattle static 12/12": { + "dft rattle static 5/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 6/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 7/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 8/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 9/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 10/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 11/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 12/12_mp-22905": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, } +@pytest.fixture(scope="class") +def fake_run_vasp_kwargs_mpid(): + return { + "tight relax_mp-22905": {"incar_settings": ["NSW"]}, + "tight relax 1_mp-22905": {"incar_settings": ["NSW"]}, + "tight relax 2_mp-22905": {"incar_settings": ["NSW"]}, + "dft phonon static 1/2_mp-22905": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 2/2_mp-22905": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft rattle static 1/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 2/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 3/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 4/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 5/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 6/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 7/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 8/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 9/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 10/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 11/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 12/12_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + } @pytest.fixture(scope="class") def ref_paths4(): return { - "tight relax": "dft_ml_data_generation/tight_relax_1/", - "tight relax 1": "dft_ml_data_generation/tight_relax_1/", - "tight relax 2": "dft_ml_data_generation/tight_relax_2/", - "static": "dft_ml_data_generation/static/", + "tight relax_test": "dft_ml_data_generation/tight_relax_1/", + "tight relax 1_test": "dft_ml_data_generation/tight_relax_1/", + "tight relax 2_test": "dft_ml_data_generation/tight_relax_2/", + "static_test": "dft_ml_data_generation/static/", "Cl-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", "Li-statisoatom": "Li_iso_atoms/Li-statisoatom/", - "dft phonon static 1/2": "dft_ml_data_generation/phonon_static_1/", - "dft phonon static 2/2": "dft_ml_data_generation/phonon_static_2/", - "dft rattle static 1/4": "dft_ml_data_generation/rand_static_1/", - "dft rattle static 2/4": "dft_ml_data_generation/rand_static_4/", - "dft rattle static 3/4": "dft_ml_data_generation/rand_static_7/", - "dft rattle static 4/4": "dft_ml_data_generation/rand_static_10/", + "dft phonon static 1/2_test": "dft_ml_data_generation/phonon_static_1/", + "dft phonon static 2/2_test": "dft_ml_data_generation/phonon_static_2/", + "dft rattle static 1/4_test": "dft_ml_data_generation/rand_static_1/", + "dft rattle static 2/4_test": "dft_ml_data_generation/rand_static_4/", + "dft rattle static 3/4_test": "dft_ml_data_generation/rand_static_7/", + "dft rattle static 4/4_test": "dft_ml_data_generation/rand_static_10/", } @pytest.fixture(scope="class") def fake_run_vasp_kwargs4(): return { - "tight relax": {"incar_settings": ["NSW", "ISMEAR"]}, - "tight relax 1": {"incar_settings": ["NSW", "ISMEAR"]}, - "tight relax 2": {"incar_settings": ["NSW", "ISMEAR"]}, - "dft phonon static 1/2": {"incar_settings": ["NSW", "ISMEAR"]}, - "dft phonon static 2/2": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 1_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 2_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 1/2_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 2/2_test": {"incar_settings": ["NSW", "ISMEAR"]}, - "dft rattle static 1/4": { + "dft rattle static 1/4_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 2/4_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 3/4_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 4/4_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + } + +@pytest.fixture(scope="class") +def ref_paths4_mpid(): + return { + "tight relax_test": "dft_ml_data_generation/tight_relax_1/", + "tight relax_mp-22905": "dft_ml_data_generation/tight_relax_1/", + "tight relax_test2": "dft_ml_data_generation/tight_relax_1/", + "tight relax_test3": "dft_ml_data_generation/tight_relax_1/", + "tight relax 1_test": "dft_ml_data_generation/tight_relax_1/", + "tight relax 2_test": "dft_ml_data_generation/tight_relax_2/", + "tight relax 1_test2": "dft_ml_data_generation/tight_relax_1/", + "tight relax 1_test3": "dft_ml_data_generation/tight_relax_1/", + "tight relax 2_test2": "dft_ml_data_generation/tight_relax_2/", + "tight relax 2_test3": "dft_ml_data_generation/tight_relax_2/", + "static_test": "dft_ml_data_generation/static/", + "static_test2": "dft_ml_data_generation/static/", + "static_test3": "dft_ml_data_generation/static/", + "tight relax 1_mp-22905": "dft_ml_data_generation/tight_relax_1/", + "tight relax 2_mp-22905": "dft_ml_data_generation/tight_relax_2/", + "static_mp-22905": "dft_ml_data_generation/static/", + "Cl-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", + "Li-statisoatom": "Li_iso_atoms/Li-statisoatom/", + "dft phonon static 1/2_test": "dft_ml_data_generation/phonon_static_1/", + "dft phonon static 2/2_test": "dft_ml_data_generation/phonon_static_2/", + "dft phonon static 1/2_test2": "dft_ml_data_generation/phonon_static_1/", + "dft phonon static 1/2_test3": "dft_ml_data_generation/phonon_static_1/", + "dft phonon static 2/2_test2": "dft_ml_data_generation/phonon_static_2/", + "dft phonon static 2/2_test3": "dft_ml_data_generation/phonon_static_2/", + "dft phonon static 1/2_mp-22905": "dft_ml_data_generation/phonon_static_1/", + "dft phonon static 2/2_mp-22905": "dft_ml_data_generation/phonon_static_2/", + "dft rattle static 1/4_test": "dft_ml_data_generation/rand_static_1/", + "dft rattle static 1/4_mp-22905": "dft_ml_data_generation/rand_static_1/", + "dft rattle static 2/4_test": "dft_ml_data_generation/rand_static_4/", + "dft rattle static 2/4_mp-22905": "dft_ml_data_generation/rand_static_4/", + "dft rattle static 3/4_test": "dft_ml_data_generation/rand_static_7/", + "dft rattle static 3/4_mp-22905": "dft_ml_data_generation/rand_static_7/", + "dft rattle static 4/4_test": "dft_ml_data_generation/rand_static_10/", + "dft rattle static 4/4_mp-22905": "dft_ml_data_generation/rand_static_10/", + "dft rattle static 1/4_test2": "dft_ml_data_generation/rand_static_1/", + "dft rattle static 1/4_test3": "dft_ml_data_generation/rand_static_1/", + "dft rattle static 2/4_test2": "dft_ml_data_generation/rand_static_4/", + "dft rattle static 2/4_test3": "dft_ml_data_generation/rand_static_4/", + "dft rattle static 3/4_test2": "dft_ml_data_generation/rand_static_7/", + "dft rattle static 3/4_test3": "dft_ml_data_generation/rand_static_7/", + "dft rattle static 4/4_test2": "dft_ml_data_generation/rand_static_10/", + "dft rattle static 4/4_test3": "dft_ml_data_generation/rand_static_10/", + } + + +@pytest.fixture(scope="class") +def fake_run_vasp_kwargs4_mpid(): + return { + "tight relax_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax_mp-22905": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax_test2": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 1_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 2_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 1_test2": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 1_test3": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 2_test2": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 2_test3": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 1_mp-22905": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 2_mp-22905": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 1/2_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 2/2_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 1/2_test2": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 1/2_test3": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 2/2_test2": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 2/2_test3": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 1/2_mp-22905": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 2/2_mp-22905": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft rattle static 1/4_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 2/4_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 3/4_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 4/4_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 1/4_test2": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 2/4_test2": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 3/4_test2": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 4/4_test2": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 1/4_test3": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft rattle static 2/4": { + "dft rattle static 2/4_test3": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft rattle static 3/4": { + "dft rattle static 3/4_test3": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft rattle static 4/4": { + "dft rattle static 4/4_test3": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 1/4_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 2/4_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 3/4_mp-22905": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 4/4_mp-22905": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, } + def test_complete_dft_vs_ml_benchmark_workflow_gap( - vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4, fake_run_vasp_kwargs4, clean_dir + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): from jobflow import run_locally @@ -162,7 +455,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_gap( ) # automatically use fake VASP and write POTCAR.spec during the test - mock_vasp(ref_paths4, fake_run_vasp_kwargs4) + mock_vasp(ref_paths4_mpid, fake_run_vasp_kwargs4_mpid) # run the flow or job and ensure that it finished running successfully responses = run_locally( @@ -174,14 +467,14 @@ def test_complete_dft_vs_ml_benchmark_workflow_gap( print("RMSE: ", responses[complete_workflow.jobs[-1].output.uuid][1].output[0][0]["benchmark_phonon_rmse"]) - assert complete_workflow.jobs[4].name == "complete_benchmark" + assert complete_workflow.jobs[4].name == "complete_benchmark_mp-22905" assert responses[complete_workflow.jobs[-1].output.uuid][1].output[0][0]["benchmark_phonon_rmse"] == pytest.approx( 2.002641337594289, abs=1.0 # it's kinda fluctuating because of the little data ) def test_complete_dft_vs_ml_benchmark_workflow_m3gnet( - vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4, fake_run_vasp_kwargs4, clean_dir + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): from jobflow import run_locally @@ -214,7 +507,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_m3gnet( ) # automatically use fake VASP and write POTCAR.spec during the test - mock_vasp(ref_paths4, fake_run_vasp_kwargs4) + mock_vasp(ref_paths4_mpid, fake_run_vasp_kwargs4_mpid) # run the flow or job and ensure that it finished running successfully responses = run_locally( @@ -223,7 +516,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_m3gnet( ensure_success=True, store=memory_jobstore, ) - assert complete_workflow_m3gnet.jobs[4].name == "complete_benchmark" + assert complete_workflow_m3gnet.jobs[4].name == "complete_benchmark_mp-22905" assert responses[complete_workflow_m3gnet.jobs[-1].output.uuid][1].output[0][0][ "benchmark_phonon_rmse"] == pytest.approx( 5.2622804443539355, abs=1.0 # bad fit data @@ -231,7 +524,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_m3gnet( def test_complete_dft_vs_ml_benchmark_workflow_mace( - vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4, fake_run_vasp_kwargs4, clean_dir + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): from jobflow import run_locally @@ -266,7 +559,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_mace( ) # automatically use fake VASP and write POTCAR.spec during the test - mock_vasp(ref_paths4, fake_run_vasp_kwargs4) + mock_vasp(ref_paths4_mpid, fake_run_vasp_kwargs4_mpid) # run the flow or job and ensure that it finished running successfully responses = run_locally( @@ -276,7 +569,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_mace( store=memory_jobstore, ) - assert complete_workflow_mace.jobs[4].name == "complete_benchmark" + assert complete_workflow_mace.jobs[4].name == "complete_benchmark_mp-22905" assert responses[complete_workflow_mace.jobs[-1].output.uuid][1].output[0][0][ "benchmark_phonon_rmse"] == pytest.approx( 5.391879137001022, abs=3.0 @@ -286,7 +579,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_mace( def test_complete_dft_vs_ml_benchmark_workflow_nequip( - vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4, fake_run_vasp_kwargs4, clean_dir + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): from jobflow import run_locally @@ -321,7 +614,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_nequip( ) # automatically use fake VASP and write POTCAR.spec during the test - mock_vasp(ref_paths4, fake_run_vasp_kwargs4) + mock_vasp(ref_paths4_mpid, fake_run_vasp_kwargs4_mpid) # run the flow or job and ensure that it finished running successfully responses = run_locally( @@ -331,7 +624,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_nequip( store=memory_jobstore, ) - assert complete_workflow_nequip.jobs[4].name == "complete_benchmark" + assert complete_workflow_nequip.jobs[4].name == "complete_benchmark_mp-22905" assert responses[complete_workflow_nequip.jobs[-1].output.uuid][1].output[0][0][ "benchmark_phonon_rmse"] == pytest.approx( 5.633069137001022, abs=3.0 @@ -341,7 +634,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_nequip( def test_complete_dft_vs_ml_benchmark_workflow_two_mpids( - vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4, fake_run_vasp_kwargs4, clean_dir + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): from jobflow import run_locally @@ -353,13 +646,13 @@ def test_complete_dft_vs_ml_benchmark_workflow_two_mpids( 1.05], ).make( structure_list=[structure, structure], mp_ids=["test", "test2"], - benchmark_mp_ids=["mp-22905"], - benchmark_structures=[structure], + benchmark_mp_ids=["mp-22905","test3"], + benchmark_structures=[structure, structure], preprocessing_data=True, ) # automatically use fake VASP and write POTCAR.spec during the test - mock_vasp(ref_paths4, fake_run_vasp_kwargs4) + mock_vasp(ref_paths4_mpid, fake_run_vasp_kwargs4_mpid) # run the flow or job and ensure that it finished running successfully responses = run_locally( @@ -369,14 +662,14 @@ def test_complete_dft_vs_ml_benchmark_workflow_two_mpids( store=memory_jobstore, ) - assert complete_workflow_two_mpid.jobs[6].name == "complete_benchmark" + assert complete_workflow_two_mpid.jobs[6].name == "complete_benchmark_mp-22905" assert responses[complete_workflow_two_mpid.jobs[-1].output.uuid][1].output[0][0][ "benchmark_phonon_rmse"] == pytest.approx( 0.7126017685370398, abs=0.5 ) def test_complete_dft_vs_ml_benchmark_workflow_with_hploop( - vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4, fake_run_vasp_kwargs4, clean_dir + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): from jobflow import run_locally @@ -397,7 +690,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_hploop( ) # automatically use fake VASP and write POTCAR.spec during the test - mock_vasp(ref_paths4, fake_run_vasp_kwargs4) + mock_vasp(ref_paths4_mpid, fake_run_vasp_kwargs4_mpid) # run the flow or job and ensure that it finished running successfully responses = run_locally( @@ -407,7 +700,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_hploop( store=memory_jobstore, ) - assert complete_workflow_hploop.jobs[4].name == "complete_benchmark" + assert complete_workflow_hploop.jobs[4].name == "complete_benchmark_mp-22905" assert responses[complete_workflow_hploop.jobs[-1].output.uuid][1].output[0][0][ "benchmark_phonon_rmse"] == pytest.approx( 2.002641337594289, abs=1.0 # it's kinda fluctuating because of the little data @@ -415,7 +708,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_hploop( def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regulaization_hploop( - vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4, fake_run_vasp_kwargs4, clean_dir + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): import glob from jobflow import run_locally @@ -439,7 +732,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regulaization_hploop( ) # automatically use fake VASP and write POTCAR.spec during the test - mock_vasp(ref_paths4, fake_run_vasp_kwargs4) + mock_vasp(ref_paths4_mpid, fake_run_vasp_kwargs4_mpid) # run the flow or job and ensure that it finished running successfully responses = run_locally( @@ -449,7 +742,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regulaization_hploop( store=memory_jobstore, ) - assert complete_workflow_sigma_hploop.jobs[4].name == "complete_benchmark" + assert complete_workflow_sigma_hploop.jobs[4].name == "complete_benchmark_mp-22905" assert responses[complete_workflow_sigma_hploop.jobs[-1].output.uuid][1].output[0][0][ "benchmark_phonon_rmse"] == pytest.approx( 1.511743561686686, abs=1.0 # it's kinda fluctuating because of the little data @@ -461,7 +754,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regulaization_hploop( def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization( - vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4, fake_run_vasp_kwargs4, clean_dir + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): import glob from jobflow import run_locally @@ -481,7 +774,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization( ) # automatically use fake VASP and write POTCAR.spec during the test - mock_vasp(ref_paths4, fake_run_vasp_kwargs4) + mock_vasp(ref_paths4_mpid, fake_run_vasp_kwargs4_mpid) # run the flow or job and ensure that it finished running successfully responses = run_locally( @@ -491,7 +784,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization( store=memory_jobstore, ) - assert complete_workflow_sigma.jobs[4].name == "complete_benchmark" + assert complete_workflow_sigma.jobs[4].name == "complete_benchmark_mp-22905" assert responses[complete_workflow_sigma.jobs[-1].output.uuid][1].output[0][0][ "benchmark_phonon_rmse"] == pytest.approx( 1.511743561686686, abs=0.5 @@ -503,7 +796,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization( def test_complete_dft_vs_ml_benchmark_workflow_separated( - vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4, fake_run_vasp_kwargs4, clean_dir + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): from jobflow import run_locally @@ -524,7 +817,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated( ) # automatically use fake VASP and write POTCAR.spec during the test - mock_vasp(ref_paths4, fake_run_vasp_kwargs4) + mock_vasp(ref_paths4_mpid, fake_run_vasp_kwargs4_mpid) # run the flow or job and ensure that it finished running successfully responses = run_locally( @@ -534,7 +827,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated( store=memory_jobstore, ) - assert complete_workflow_sep.jobs[4].name == "complete_benchmark" + assert complete_workflow_sep.jobs[4].name == "complete_benchmark_mp-22905" assert responses[complete_workflow_sep.jobs[-1].output.uuid][1].output[0][0][ "benchmark_phonon_rmse"] == pytest.approx( 0.8709764794814768, abs=0.5 @@ -542,7 +835,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated( def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop_three_mpids( - vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4, fake_run_vasp_kwargs4, clean_dir + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): import glob from jobflow import run_locally @@ -567,7 +860,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop_three_ ) # automatically use fake VASP and write POTCAR.spec during the test - mock_vasp(ref_paths4, fake_run_vasp_kwargs4) + mock_vasp(ref_paths4_mpid, fake_run_vasp_kwargs4_mpid) # run the flow or job and ensure that it finished running successfully responses = run_locally( @@ -588,7 +881,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop_three_ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop( - vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4, fake_run_vasp_kwargs4, clean_dir + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): import glob from jobflow import run_locally @@ -611,7 +904,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop( ) # automatically use fake VASP and write POTCAR.spec during the test - mock_vasp(ref_paths4, fake_run_vasp_kwargs4) + mock_vasp(ref_paths4_mpid, fake_run_vasp_kwargs4_mpid) # run the flow or job and ensure that it finished running successfully responses = run_locally( @@ -621,7 +914,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop( store=memory_jobstore, ) - assert complete_workflow_sep.jobs[4].name == "complete_benchmark" + assert complete_workflow_sep.jobs[4].name == "complete_benchmark_mp-22905" assert responses[complete_workflow_sep.jobs[-1].output.uuid][1].output[0][0][ "benchmark_phonon_rmse"] == pytest.approx( 0.8709764794814768, abs=0.5 @@ -730,10 +1023,10 @@ def test_add_data_workflow_with_dft_reference( ) for job, uuid in add_data_workflow_with_dft_reference.iterflow(): - assert job.name != "dft_phonopy_gen_data" + assert job.name != "dft_phonopy_gen_data_mp-22905" for job, uuid in add_data_workflow_with_dft_reference.iterflow(): - assert job.name != "tight relax 1" + assert job.name != "tight relax 1_mp-22905" def test_add_data_workflow_add_phonon_false( self, @@ -769,7 +1062,7 @@ def test_add_data_workflow_add_phonon_false( ) for job, uuid in add_data_workflow_add_phonon_false.iterflow(): - assert job.name != "dft_phonopy_gen_data" + assert job.name != "dft_phonopy_gen_data_mp-22905" def test_add_data_workflow_add_random_false( self, @@ -805,7 +1098,7 @@ def test_add_data_workflow_add_random_false( ) for job, uuid in add_data_workflow_add_random_false.iterflow(): - assert job.name != "dft_random_gen_data" + assert job.name != "dft_random_gen_data_mp-22905" def test_add_data_workflow_with_same_mpid( self, @@ -814,8 +1107,8 @@ def test_add_data_workflow_with_same_mpid( test_dir, memory_jobstore, clean_dir, - fake_run_vasp_kwargs, - ref_paths, + fake_run_vasp_kwargs_mpid, + ref_paths_mpid, ): path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" @@ -839,12 +1132,13 @@ def test_add_data_workflow_with_same_mpid( **{"general": {"two_body": True, "three_body": False, "soap": False}} # reduce unit test run time ) + for job, uuid in add_data_workflow_with_same_mpid.iterflow(): - assert job.name != "tight relax 1" + assert job.name != "tight relax 1_mp-22905" def test_phonon_dft_ml_data_generation_flow( - vasp_test_dir, mock_vasp, clean_dir, memory_jobstore, ref_paths4, fake_run_vasp_kwargs4, test_dir + vasp_test_dir, mock_vasp, clean_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, test_dir ): from jobflow import run_locally @@ -878,7 +1172,7 @@ def test_phonon_dft_ml_data_generation_flow( **{"general": {"two_body": True, "three_body": False, "soap": False}} # reduce unit test run time ) # automatically use fake VASP and write POTCAR.spec during the test - mock_vasp(ref_paths4, fake_run_vasp_kwargs4) + mock_vasp(ref_paths4_mpid, fake_run_vasp_kwargs4_mpid) # run the flow or job and ensure that it finished running successfully responses = run_locally( From 42e5bdf2b8acaa37d092c5fcafdc823b79f85310 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Tue, 15 Oct 2024 12:52:45 +0200 Subject: [PATCH 065/112] fixing docstrings --- autoplex/auto/phonons/flows.py | 20 ++++++++----- autoplex/auto/phonons/jobs.py | 10 +++++-- autoplex/benchmark/phonons/flows.py | 7 +++++ autoplex/benchmark/phonons/jobs.py | 45 ++++++++++++++++------------- autoplex/benchmark/phonons/utils.py | 18 +++++++++--- autoplex/data/common/utils.py | 7 +++-- autoplex/data/rss/utils.py | 1 + autoplex/fitting/common/flows.py | 4 +-- autoplex/fitting/common/utils.py | 6 ++-- 9 files changed, 78 insertions(+), 40 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index 153dd794..841fce0e 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -63,7 +63,7 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): Must be provided if distorting volume without specifying a range, or if distorting angles. Default=10. displacements: list[float] - displacement distance for phonons + displacement distances for phonons symprec: float Symmetry precision to use in the reduction of symmetry to find the primitive/conventional cell @@ -232,7 +232,7 @@ def make( w_angle=self.w_angle, supercell_settings=self.supercell_settings, ) - addDFTrand.append_name("_"+str(mp_id)) + addDFTrand.append_name("_" + str(mp_id)) flows.append(addDFTrand) fit_input.update({mp_id: addDFTrand.output}) if self.add_dft_phonon_struct: @@ -244,7 +244,7 @@ def make( supercell_settings=self.supercell_settings, ) flows.append(addDFTphon) - addDFTphon.append_name("_"+str(mp_id)) + addDFTphon.append_name("_" + str(mp_id)) fit_input.update({mp_id: addDFTphon.output}) if self.add_dft_random_struct and self.add_dft_phonon_struct: fit_input.update( @@ -327,7 +327,9 @@ def make( soap_dict=None, **self.benchmark_kwargs, ) - complete_bm.append_name("_"+str(benchmark_mp_ids[ibenchmark_structure])) + complete_bm.append_name( + "_" + str(benchmark_mp_ids[ibenchmark_structure]) + ) flows.append(complete_bm) bm_outputs.append(complete_bm.output) @@ -395,18 +397,22 @@ def make( dft_references=dft_references, supercell_settings=self.supercell_settings, displacement=displacement, - # TODO add a hyper paramter here for the benchmark + # TODO add a hyper parameter here for the benchmark atomwise_regularization_param=atomwise_regularization, soap_dict=soap_dict, **self.benchmark_kwargs, ) - complete_bm.append_name("_"+str(benchmark_mp_ids[ibenchmark_structure])) + complete_bm.append_name( + "_" + + str( + benchmark_mp_ids[ibenchmark_structure] + ) + ) flows.append(complete_bm) bm_outputs.append(complete_bm.output) collect_bm = write_benchmark_metrics( benchmark_structures=benchmark_structures, metrics=bm_outputs, - ) flows.append(collect_bm) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 83589d74..b5f3f0e0 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -93,7 +93,12 @@ def complete_benchmark( # this function was put here to prevent circular import ml_phonon_maker_kwargs: dict Keyword arguments that can be passed to the MLPhononMaker. displacement: float - displacement used in the finite displacement method + displacement used in the finite displacement method. + atomwise_regularization_parameter: float + regularization value for the atom-wise force components. + soap_dict: dict + dictionary containing SOAP parameters. + """ jobs = [] collect_output = [] @@ -125,7 +130,7 @@ def complete_benchmark( # this function was put here to prevent circular import ml_model=ml_model, potential_file=ml_potential, supercell_settings=supercell_settings, - #TODO: does the displacement go in here correctly? + # TODO: does the displacement go in here correctly? **ml_phonon_maker_kwargs, ) jobs.append(add_data_ml_phonon) @@ -195,7 +200,6 @@ def complete_benchmark( # this function was put here to prevent circular import jobs.append(add_data_bm) collect_output.append(add_data_bm.output) - return Response(replace=Flow(jobs), output=collect_output) diff --git a/autoplex/benchmark/phonons/flows.py b/autoplex/benchmark/phonons/flows.py index 488bd744..77f3cc9c 100644 --- a/autoplex/benchmark/phonons/flows.py +++ b/autoplex/benchmark/phonons/flows.py @@ -64,6 +64,13 @@ def make( Phonon task doc from DFT runs consisting of pymatgen band-structure object. displacement: float displacement for finite displacement method. + atomwise_regularization_parameter: float + regularization value for the atom-wise force components. + suffix: str + GAP potential file suffix. + soap_dict: dict + dictionary containing SOAP parameters. + """ return compute_bandstructure_benchmark_metrics( ml_model=ml_model, diff --git a/autoplex/benchmark/phonons/jobs.py b/autoplex/benchmark/phonons/jobs.py index deddcbc5..60c50e6c 100644 --- a/autoplex/benchmark/phonons/jobs.py +++ b/autoplex/benchmark/phonons/jobs.py @@ -2,13 +2,8 @@ from __future__ import annotations -from typing import TYPE_CHECKING - from jobflow import Response, job -if TYPE_CHECKING: - from pymatgen.core.structure import Structure - @job def write_benchmark_metrics( @@ -20,35 +15,27 @@ def write_benchmark_metrics( Parameters ---------- - ml_models: list[str] - list of the ML models to be used. Default is GAP. benchmark_structures: List[Structure]. list of benchmark Structure used for benchmarking. - benchmark_mp_ids: List[str] - list of benchmark structure materials project ID. metrics: List[float] root mean squared error between band structures, imagmodesdft-bool and imagmodesml-bool. - displacements: List[float] - Phonon displacements used for phonon computations - hyper_list: - List of tested atomwise regularization parameter and SOAP hyperparameters. Returns ------- A text file with root mean squared error between DFT and ML potential phonon band-structure """ - #if hyper_list is None: + # if hyper_list is None: # hyper_list = ["default"] # TODO: fix this part print(metrics) metrics_flattened = [item for sublist in metrics for item in sublist] # TODO: think about a better solution here # the following code assumes all benchmark structures have the same composition - structure_composition=benchmark_structures[0].composition.reduced_formula + structure_composition = benchmark_structures[0].composition.reduced_formula with open( - f"results_{structure_composition}.txt", - "a", - encoding="utf-8", + f"results_{structure_composition}.txt", + "a", + encoding="utf-8", ) as file: file.write( "%-11s%-11s%-12s%-18s%-12s%-55s%-16s%-14s" @@ -65,7 +52,7 @@ def write_benchmark_metrics( ) for metric in metrics_flattened: - with open( + with open( f"results_{structure_composition}.txt", "a", encoding="utf-8", @@ -78,7 +65,25 @@ def write_benchmark_metrics( metric["mp_id"], metric["displacement"], metric["benchmark_phonon_rmse"], - str({"f=" + str(metric["atomwise_regularization_parameter"]): metric["soap_dict"]}) if metric["soap_dict"] is not None else str({"f=" + str(metric["atomwise_regularization_parameter"]): metric["suffix"]}), + ( + str( + { + "f=" + + str( + metric["atomwise_regularization_parameter"] + ): metric["soap_dict"] + } + ) + if metric["soap_dict"] is not None + else str( + { + "f=" + + str( + metric["atomwise_regularization_parameter"] + ): metric["suffix"] + } + ) + ), str(metric["ml_imaginary_modes"]), str(metric["dft_imaginary_modes"]), ) diff --git a/autoplex/benchmark/phonons/utils.py b/autoplex/benchmark/phonons/utils.py index bff2bf34..36234ccb 100644 --- a/autoplex/benchmark/phonons/utils.py +++ b/autoplex/benchmark/phonons/utils.py @@ -36,6 +36,8 @@ def compute_bandstructure_benchmark_metrics( ML model to be used. Default is GAP. structure : .Structure A structure object. + mp_id: + Materials Project ID. ml_phonon_bs: PhononBandStructureSymmLine. ML generated pymatgen phonon band-structure object. dft_phonon_bs: PhononBandStructureSymmLine. @@ -44,6 +46,15 @@ def compute_bandstructure_benchmark_metrics( Whether the ML-based phonon band structure shows imaginary modes. dft_imag_modes: bool Whether the DFT-based phonon band structure shows imaginary modes. + displacement: float + displacement distance for phonons + atomwise_regularization_parameter: float + regularization value for the atom-wise force components. + suffix: str + GAP potential file suffix. + soap_dict: dict + dictionary containing SOAP parameters. + Returns ------- @@ -79,10 +90,9 @@ def compute_bandstructure_benchmark_metrics( "mp_id": mp_id, "structure": structure, "displacement": displacement, - "atomwise_regularization_parameter":atomwise_regularization_parameter, + "atomwise_regularization_parameter": atomwise_regularization_parameter, "soap_dict": soap_dict, - "suffix":suffix, - + "suffix": suffix, } @@ -108,7 +118,7 @@ def get_rmse( float or list[float] root mean squared error between DFT and ML phonon band-structure """ - diff = ml_bs.bands - dft_bs.bands # TODO: check sorting + diff = ml_bs.bands - dft_bs.bands # TODO: check sorting rmse = np.sqrt(np.mean(diff**2)) if q_dependent_rmse: diff --git a/autoplex/data/common/utils.py b/autoplex/data/common/utils.py index 104173ad..fe1fce08 100644 --- a/autoplex/data/common/utils.py +++ b/autoplex/data/common/utils.py @@ -110,9 +110,13 @@ def to_ase_trajectory( Parameters ---------- + traj_obj: + trajectory object. filename : str | None Name of the file to write the ASE trajectory to. If None, no file is written. + store_magmoms: + bool to store magnetic moments. """ for idx in range(len(traj_obj["atom_positions"])): atoms = Atoms(symbols=list(traj_obj["atomic_number"])) # .atoms.copy() @@ -799,8 +803,7 @@ def plot_energy_forces( fig, ax_list = plt.subplots(nrows=3, ncols=2, gridspec_kw={"hspace": 0.3}) fig.set_size_inches(10, 15) ax_list = ax_list.flat[:] - rmse = [] - rmse.append("Energy and forces and train and test data\n") + rmse = ["Energy and forces and train and test data\n"] pretty_species_list = ( str(species_list).replace("['", "").replace("']", "").replace("'", "") diff --git a/autoplex/data/rss/utils.py b/autoplex/data/rss/utils.py index 553fd360..245043b8 100644 --- a/autoplex/data/rss/utils.py +++ b/autoplex/data/rss/utils.py @@ -170,6 +170,7 @@ def get_removed_dof(self, atoms): """Get number of removed degrees of freedom due to constraint.""" return 0 + @property def todict(self): """Convert constraint to dictionary.""" dct = {"name": "Hookean"} diff --git a/autoplex/fitting/common/flows.py b/autoplex/fitting/common/flows.py index 0b252924..ffd799df 100644 --- a/autoplex/fitting/common/flows.py +++ b/autoplex/fitting/common/flows.py @@ -27,7 +27,7 @@ @dataclass class MLIPFitMaker(Maker): """ - Maker to fit ML potentials based on DFT labelled reference data. + Maker to fit ML potentials based on DFT labeled reference data. This Maker will filter the provided dataset in a data preprocessing step and then proceed with the MLIP fit (default is GAP). @@ -127,7 +127,7 @@ def make( the database directory. device: str specify device to use cuda or cpu. - fit_kwargs : dict. + fit_kwargs : dict dict including MLIP fit keyword args. """ if database_dir is None: diff --git a/autoplex/fitting/common/utils.py b/autoplex/fitting/common/utils.py index 04c205c4..6976d962 100644 --- a/autoplex/fitting/common/utils.py +++ b/autoplex/fitting/common/utils.py @@ -1230,8 +1230,8 @@ def load_mlip_hyperparameter_defaults(mlip_fit_parameter_file_path: str | Path) Parameters ---------- - gap_fit_parameter_file_path : str or Path. - Path to gap-defaults.json. + mlip_fit_parameter_file_path : str or Path. + Path to MLIP default parameter JSON files. Returns ------- @@ -1901,6 +1901,8 @@ def write_after_distillation_data_split( name of the training data file. test_name: name of the test data file. + force_label: str + label of the force entries. """ # reject structures with large force components atoms = ( From 54d3f5d543f192e36c4a3648aead838295e4b0df Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Tue, 15 Oct 2024 14:04:30 +0200 Subject: [PATCH 066/112] displacement is now passed to MLPhononMaker and it's ensured that DFT and ML PhononMaker always use the same displacement value --- autoplex/auto/phonons/flows.py | 1 - autoplex/auto/phonons/jobs.py | 18 +++++++++++------- autoplex/data/phonons/flows.py | 11 ++++++----- 3 files changed, 17 insertions(+), 13 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index 841fce0e..79e3b037 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -303,7 +303,6 @@ def make( hyper_list.append( {"f=" + str(atomwise_regularization_parameter): "default randstruc"} ) - # TODO: where is the displacement? if (benchmark_structures is not None) and (benchmark_mp_ids is not None): for ibenchmark_structure, benchmark_structure in enumerate( benchmark_structures diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index b5f3f0e0..79d579e6 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -38,10 +38,10 @@ def complete_benchmark( # this function was put here to prevent circular import fit_input, symprec, phonon_displacement_maker: BaseVaspMaker, - displacement: float, atomwise_regularization_parameter: float, dft_references=None, soap_dict=None, + displacement: float = 0.01, supercell_settings: dict | None = None, relax_maker_kwargs: dict | None = None, static_maker_kwargs: dict | None = None, @@ -51,7 +51,8 @@ def complete_benchmark( # this function was put here to prevent circular import Construct a complete flow for benchmarking the MLIP fit quality using a DFT based phonon structure. The complete benchmark flow starts by calculating the MLIP based phonon structure for each structure that has to be - benchmarked. Then depending on if the user provided a DFT reference dataset or the DFT reference structure is + benchmarked. + Then, depending on if the user provided a DFT reference dataset or the DFT reference structure is already given from a previous loop, the existing or to-be-calculated DFT reference is used to generate the phonon bandstructure comparison plots, the q-point wise RMSE plots and to calculate the overall RMSE. This process is repeated with the default ML potential as well as the potentials from the different active user @@ -60,9 +61,11 @@ def complete_benchmark( # this function was put here to prevent circular import Parameters ---------- ml_path: str - Path to MLIP file. Default is path to gap_file.xml + Path to MLIP file. + Default is path to gap_file.xml ml_model: str - ML model to be used. Default is GAP. + ML model to be used. + Default is GAP. ibenchmark_structure: int ith benchmark structure. benchmark_structure: Structure @@ -83,7 +86,8 @@ def complete_benchmark( # this function was put here to prevent circular import phonon_displacement_maker: BaseVaspMaker Maker used to compute the forces for a supercell. dft_references: - a list of DFT reference files containing the PhononBSDOCDoc object. Default None. + a list of DFT reference files containing the PhononBSDOCDoc object. + Default None. supercell_settings: dict settings for supercell generation relax_maker_kwargs: dict @@ -125,12 +129,12 @@ def complete_benchmark( # this function was put here to prevent circular import add_data_ml_phonon = MLPhononMaker( relax_maker_kwargs=relax_maker_kwargs, static_maker_kwargs=static_maker_kwargs, + displacement=displacement, ).make_from_ml_model( structure=benchmark_structure, ml_model=ml_model, potential_file=ml_potential, supercell_settings=supercell_settings, - # TODO: does the displacement go in here correctly? **ml_phonon_maker_kwargs, ) jobs.append(add_data_ml_phonon) @@ -147,7 +151,7 @@ def complete_benchmark( # this function was put here to prevent circular import else: dft_phonons = dft_phonopy_gen_data( structure=benchmark_structure, - displacements=[0.01], + displacements=[displacement], symprec=symprec, phonon_displacement_maker=phonon_displacement_maker, supercell_settings=supercell_settings, diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index 88243b13..ba4ffe88 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -93,7 +93,7 @@ class TightDFTStaticMaker(PhononDisplacementMaker): "EDIFF": 1e-7, "LAECHG": False, "LREAL": False, - "ALGO": "Normal", # maybe switch to fast to safe computing time + "ALGO": "Normal", # maybe switch to fast to safe computing time "NSW": 0, "LCHARG": False, "SIGMA": 0.05, @@ -209,7 +209,7 @@ class DFTPhononMaker(PhononMaker): bulk_relax_maker: BaseVaspMaker | None = field( default_factory=lambda: DoubleRelaxMaker.from_relax_maker( TightRelaxMaker( - #run_vasp_kwargs={"handlers":{}}, + # run_vasp_kwargs={"handlers":{}}, input_set_generator=TightRelaxSetGenerator( user_incar_settings={ "ISPIN": 1, @@ -347,6 +347,7 @@ class MLPhononMaker(FFPhononMaker): name: str = "ml phonon" min_length: float | None = 20.0 + displacement: float = 0.01 bulk_relax_maker: ForceFieldRelaxMaker | None = field( default_factory=lambda: GAPRelaxMaker( relax_cell=True, relax_kwargs={"interval": 500} @@ -610,14 +611,14 @@ class RandomStructuresDataGenerator(Maker): ) bulk_relax_maker: BaseVaspMaker = field( default_factory=lambda: TightRelaxMaker( - #run_vasp_kwargs={"handlers":{}}, + # run_vasp_kwargs={"handlers":{}}, input_set_generator=TightRelaxSetGenerator( user_incar_settings={ "ISPIN": 1, "LAECHG": False, - "ISYM": 0, # to be changed + "ISYM": 0, # to be changed "ISMEAR": 0, - "SIGMA": 0.05, # to be changed back + "SIGMA": 0.05, # to be changed back # to be removed "NPAR": 4, } From 6cb815922f7e3f4088b73052dd6dd98a6ff51845 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Wed, 16 Oct 2024 14:00:24 +0200 Subject: [PATCH 067/112] fixing small typo --- tests/auto/test_auto_flows.py | 78 +++++++++++++++++++++-------------- 1 file changed, 48 insertions(+), 30 deletions(-) diff --git a/tests/auto/test_auto_flows.py b/tests/auto/test_auto_flows.py index 92458f0e..297d5595 100644 --- a/tests/auto/test_auto_flows.py +++ b/tests/auto/test_auto_flows.py @@ -55,6 +55,7 @@ def ref_paths(): } + @pytest.fixture(scope="class") def ref_paths_mpid(): return { @@ -81,8 +82,6 @@ def ref_paths_mpid(): } - - @pytest.fixture(scope="class") def fake_run_vasp_kwargs(): return { @@ -194,6 +193,7 @@ def fake_run_vasp_kwargs(): }, } + @pytest.fixture(scope="class") def fake_run_vasp_kwargs_mpid(): return { @@ -252,6 +252,7 @@ def fake_run_vasp_kwargs_mpid(): }, } + @pytest.fixture(scope="class") def ref_paths4(): return { @@ -297,6 +298,7 @@ def fake_run_vasp_kwargs4(): }, } + @pytest.fixture(scope="class") def ref_paths4_mpid(): return { @@ -434,7 +436,6 @@ def fake_run_vasp_kwargs4_mpid(): } - def test_complete_dft_vs_ml_benchmark_workflow_gap( vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): @@ -446,7 +447,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_gap( complete_workflow = CompleteDFTvsMLBenchmarkWorkflow( symprec=1e-2, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], - supercell_settings={"min_length":8, "min_atoms":20} ).make( + supercell_settings={"min_length": 8, "min_atoms": 20}).make( structure_list=[structure], mp_ids=["test"], benchmark_mp_ids=["mp-22905"], @@ -483,7 +484,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_m3gnet( complete_workflow_m3gnet = CompleteDFTvsMLBenchmarkWorkflow( ml_models=["M3GNET"], - symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms": 20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make( structure_list=[structure], @@ -533,7 +534,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_mace( complete_workflow_mace = CompleteDFTvsMLBenchmarkWorkflow( ml_models=["MACE"], - symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms": 20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], benchmark_kwargs={"calculator_kwargs": {"device": "cpu"}} ).make( @@ -588,7 +589,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_nequip( complete_workflow_nequip = CompleteDFTvsMLBenchmarkWorkflow( ml_models=["NEQUIP"], - symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms": 20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], benchmark_kwargs={"calculator_kwargs": {"device": "cpu"}} ).make( @@ -641,12 +642,14 @@ def test_complete_dft_vs_ml_benchmark_workflow_two_mpids( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_two_mpid = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + complete_workflow_two_mpid = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, + supercell_settings={"min_length": 8, "min_atoms": 20}, + displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make( structure_list=[structure, structure], mp_ids=["test", "test2"], - benchmark_mp_ids=["mp-22905","test3"], + benchmark_mp_ids=["mp-22905", "test3"], benchmark_structures=[structure, structure], preprocessing_data=True, ) @@ -668,6 +671,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_two_mpids( 0.7126017685370398, abs=0.5 ) + def test_complete_dft_vs_ml_benchmark_workflow_with_hploop( vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): @@ -676,7 +680,9 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_hploop( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_hploop = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + complete_workflow_hploop = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, + supercell_settings={"min_length": 8, "min_atoms": 20}, + displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], hyper_para_loop=True, atomwise_regularization_list=[0.01], @@ -707,7 +713,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_hploop( ) -def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regulaization_hploop( +def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization_hploop( vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): import glob @@ -716,7 +722,9 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regulaization_hploop( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_sigma_hploop = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + complete_workflow_sigma_hploop = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, supercell_settings={"min_length": 8, + "min_atoms": 20}, + displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], hyper_para_loop=True, @@ -762,7 +770,9 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_sigma = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + complete_workflow_sigma = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, + supercell_settings={"min_length": 8, "min_atoms": 20}, + displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make( structure_list=[structure], @@ -803,7 +813,9 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_sep = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + complete_workflow_sep = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, + supercell_settings={"min_length": 8, "min_atoms": 20}, + displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make( structure_list=[structure], @@ -843,7 +855,9 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop_three_ path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_sep_3 = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + complete_workflow_sep_3 = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, + supercell_settings={"min_length": 8, "min_atoms": 20}, + displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], hyper_para_loop=True, atomwise_regularization_list=[0.01], @@ -889,7 +903,9 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop( path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) - complete_workflow_sep = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms":20}, displacements=[0.01], + complete_workflow_sep = CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, + supercell_settings={"min_length": 8, "min_atoms": 20}, + displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], hyper_para_loop=True, atomwise_regularization_list=[0.01], n_sparse_list=[3000, 5000], soap_delta_list=[1.0], ).make( @@ -945,7 +961,7 @@ def test_add_data_to_dataset_workflow( add_data_workflow = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, - supercell_settings={"min_length": 8, "min_atoms":20}, + supercell_settings={"min_length": 8, "min_atoms": 20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], ).make( @@ -996,7 +1012,7 @@ def test_add_data_workflow_with_dft_reference( add_data_workflow_with_dft_reference = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, - supercell_settings={"min_length": 8, "min_atoms":20}, + supercell_settings={"min_length": 8, "min_atoms": 20}, displacements=[0.01], add_dft_phonon_struct=False, volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], @@ -1045,7 +1061,7 @@ def test_add_data_workflow_add_phonon_false( add_data_workflow_add_phonon_false = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, - supercell_settings={"min_length": 8, "min_atoms":20}, + supercell_settings={"min_length": 8, "min_atoms": 20}, displacements=[0.01], add_dft_phonon_struct=False, volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], @@ -1081,7 +1097,7 @@ def test_add_data_workflow_add_random_false( add_data_workflow_add_random_false = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, - supercell_settings={"min_length": 8, "min_atoms":20}, + supercell_settings={"min_length": 8, "min_atoms": 20}, displacements=[0.01], add_dft_random_struct=False, volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], @@ -1117,7 +1133,7 @@ def test_add_data_workflow_with_same_mpid( add_data_workflow_with_same_mpid = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, - supercell_settings={"min_length": 8, "min_atoms":20}, + supercell_settings={"min_length": 8, "min_atoms": 20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], ).make( @@ -1132,7 +1148,6 @@ def test_add_data_workflow_with_same_mpid( **{"general": {"two_body": True, "three_body": False, "soap": False}} # reduce unit test run time ) - for job, uuid in add_data_workflow_with_same_mpid.iterflow(): assert job.name != "tight relax 1_mp-22905" @@ -1148,7 +1163,8 @@ def test_phonon_dft_ml_data_generation_flow( mp_ids = ["mp-22905"] flow_data_generation = CompleteDFTvsMLBenchmarkWorkflow( - n_structures=3, supercell_settings={"min_length": 10, "min_atoms":20}, symprec=1e-2, volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], + n_structures=3, supercell_settings={"min_length": 10, "min_atoms": 20}, symprec=1e-2, + volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make(structure_list=structure_list, mp_ids=mp_ids, benchmark_structures=structure_list, @@ -1160,7 +1176,8 @@ def test_phonon_dft_ml_data_generation_flow( ) flow_data_generation_without_rattled_structures = CompleteDFTvsMLBenchmarkWorkflow( - n_structures=3, supercell_settings={"min_length": 10, "min_atoms":20}, symprec=1e-2, add_dft_random_struct=False, + n_structures=3, supercell_settings={"min_length": 10, "min_atoms": 20}, symprec=1e-2, + add_dft_random_struct=False, volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], ).make(structure_list=structure_list, mp_ids=mp_ids, @@ -1196,12 +1213,13 @@ def test_phonon_dft_ml_data_generation_flow( counter_wor += 1 assert counter == 7 assert counter_wor == 6 -# TODO testing cell_factor_sequence +# TODO testing cell_factor_sequence + def test_supercell_test_runs(vasp_test_dir, clean_dir, memory_jobstore, test_dir -): + ): from jobflow import run_locally from atomate2.forcefields.jobs import CHGNetStaticMaker from autoplex.auto.phonons.flows import DFTSupercellSettingsMaker @@ -1212,9 +1230,9 @@ def test_supercell_test_runs(vasp_test_dir, clean_dir, memory_jobstore, test_dir structure_list = [structure] mp_ids = ["mp-22905"] - autoplex_flow = DFTSupercellSettingsMaker(supercell_settings={"min_length":10, "min_atoms":10}, DFT_Maker=CHGNetStaticMaker()).make( - structure_list=structure_list, mp_ids=mp_ids,) + autoplex_flow = DFTSupercellSettingsMaker(supercell_settings={"min_length": 10, "min_atoms": 10}, + DFT_Maker=CHGNetStaticMaker()).make( + structure_list=structure_list, mp_ids=mp_ids, ) - responses_flow=run_locally(autoplex_flow) + responses_flow = run_locally(autoplex_flow) assert responses_flow[autoplex_flow.jobs[-1].output.uuid][1].replace[0].name == "MLFF.CHGNet static" - From 2cfae3c4f29eac616b45bc51515edda48d4c8e68 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Wed, 16 Oct 2024 14:01:26 +0200 Subject: [PATCH 068/112] fixing hyper_parameter_loop --- autoplex/auto/phonons/flows.py | 21 +++++++++------------ autoplex/fitting/common/flows.py | 6 +++--- 2 files changed, 12 insertions(+), 15 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index 79e3b037..a0753594 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -232,7 +232,7 @@ def make( w_angle=self.w_angle, supercell_settings=self.supercell_settings, ) - addDFTrand.append_name("_" + str(mp_id)) + addDFTrand.append_name(f"_{mp_id}") flows.append(addDFTrand) fit_input.update({mp_id: addDFTrand.output}) if self.add_dft_phonon_struct: @@ -244,7 +244,7 @@ def make( supercell_settings=self.supercell_settings, ) flows.append(addDFTphon) - addDFTphon.append_name("_" + str(mp_id)) + addDFTphon.append_name(f"_{mp_id}") fit_input.update({mp_id: addDFTphon.output}) if self.add_dft_random_struct and self.add_dft_phonon_struct: fit_input.update( @@ -278,7 +278,7 @@ def make( f_max=f_max, pre_xyz_files=pre_xyz_files, pre_database_dir=pre_database_dir, - atomwise_regularization_param=atomwise_regularization_parameter, + atomwise_regularization_parameter=atomwise_regularization_parameter, f_min=f_min, atom_wise_regularization=atom_wise_regularization, auto_delta=auto_delta, @@ -327,7 +327,7 @@ def make( **self.benchmark_kwargs, ) complete_bm.append_name( - "_" + str(benchmark_mp_ids[ibenchmark_structure]) + f"_{benchmark_mp_ids[ibenchmark_structure]}" ) flows.append(complete_bm) bm_outputs.append(complete_bm.output) @@ -349,7 +349,7 @@ def make( 8000, 9000, ] - for atomwise_regularization in self.atomwise_regularization_list: + for atomwise_reg_parameter in self.atomwise_regularization_list: for n_sparse in self.n_sparse_list: for delta in self.soap_delta_list: soap_dict = { @@ -364,7 +364,7 @@ def make( f_max=f_max, pre_xyz_files=pre_xyz_files, pre_database_dir=pre_database_dir, - atomwise_regularization_param=atomwise_regularization, + atomwise_regularization_parameter=atomwise_reg_parameter, f_min=f_min, atom_wise_regularization=atom_wise_regularization, auto_delta=auto_delta, @@ -372,7 +372,7 @@ def make( ) flows.append(loop_data_fit) hyper_list.append( - {"f=" + str(atomwise_regularization): soap_dict} + {"f=" + str(atomwise_reg_parameter): soap_dict} ) if (benchmark_structures is not None) and ( benchmark_mp_ids is not None @@ -397,15 +397,12 @@ def make( supercell_settings=self.supercell_settings, displacement=displacement, # TODO add a hyper parameter here for the benchmark - atomwise_regularization_param=atomwise_regularization, + atomwise_regularization_parameter=atomwise_reg_parameter, soap_dict=soap_dict, **self.benchmark_kwargs, ) complete_bm.append_name( - "_" - + str( - benchmark_mp_ids[ibenchmark_structure] - ) + f"_{benchmark_mp_ids[ibenchmark_structure]}" ) flows.append(complete_bm) bm_outputs.append(complete_bm.output) diff --git a/autoplex/fitting/common/flows.py b/autoplex/fitting/common/flows.py index ffd799df..009c7dad 100644 --- a/autoplex/fitting/common/flows.py +++ b/autoplex/fitting/common/flows.py @@ -71,7 +71,7 @@ def make( separated: bool = False, pre_xyz_files: list[str] | None = None, pre_database_dir: str | None = None, - atomwise_regularization_param: float = 0.1, # This is only used for GAP. + atomwise_regularization_parameter: float = 0.1, # This is only used for GAP. f_min: float = 0.01, # unit: eV Å-1 atom_wise_regularization: bool = True, # This is only used for GAP. auto_delta: bool = False, # This is only used for GAP. @@ -108,7 +108,7 @@ def make( names of the pre-database train xyz file and test xyz file. pre_database_dir: the pre-database directory. - atomwise_regularization_param: float + atomwise_regularization_parameter: float regularization value for the atom-wise force components. f_min: float minimal force cutoff value for atom-wise regularization. @@ -152,7 +152,7 @@ def make( pre_xyz_files=pre_xyz_files, pre_database_dir=pre_database_dir, f_min=f_min, - atomwise_regularization_parameter=atomwise_regularization_param, + atomwise_regularization_parameter=atomwise_regularization_parameter, atom_wise_regularization=atom_wise_regularization, ) jobs.append(data_prep_job) From 7b6398d2edc1844e5729df92b455e14aeba7ff38 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Wed, 16 Oct 2024 15:16:15 +0200 Subject: [PATCH 069/112] fixing unit test --- tests/auto/test_auto_jobs.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/tests/auto/test_auto_jobs.py b/tests/auto/test_auto_jobs.py index f069c385..2eb62c6a 100644 --- a/tests/auto/test_auto_jobs.py +++ b/tests/auto/test_auto_jobs.py @@ -44,14 +44,15 @@ def test_complete_benchmark(clean_dir, test_dir, memory_jobstore): bm = complete_benchmark(ibenchmark_structure=0, benchmark_structure=structure, mp_ids=["mp-82"], benchmark_mp_ids=["mp-82"], ml_path=gapfit.output["mlip_path"], ml_model="GAP", dft_references=[dft_doc], add_dft_phonon_struct=False, fit_input=None, symprec=1e-1, - phonon_displacement_maker=None, supercell_settings={"min_length": 8}) + phonon_displacement_maker=None, supercell_settings={"min_length": 8}, + atomwise_regularization_parameter=0.01, ) jobs.append(bm) response = run_locally(Flow(jobs), store=memory_jobstore) output = response[bm.output.uuid][1].output[0].resolve(store=memory_jobstore) - assert output["benchmark_phonon_rmse"] == approx(1.0, abs=0.5) - assert output["dft_imaginary_modes"] == False - assert output["ml_imaginary_modes"] == False + assert output["benchmark_phonon_rmse"] == approx(1.0, abs=0.8) + assert output["dft_imaginary_modes"] is False + assert output["ml_imaginary_modes"] is False def test_get_iso_atom(vasp_test_dir, mock_vasp, clean_dir, memory_jobstore): From 3f1a9d6c3b1a3e011eca4cbdb871338abaee88be Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Wed, 16 Oct 2024 20:11:47 +0200 Subject: [PATCH 070/112] cleaned up the code --- autoplex/benchmark/phonons/jobs.py | 49 +++++++++++------------------- 1 file changed, 17 insertions(+), 32 deletions(-) diff --git a/autoplex/benchmark/phonons/jobs.py b/autoplex/benchmark/phonons/jobs.py index 60c50e6c..f4b22f4d 100644 --- a/autoplex/benchmark/phonons/jobs.py +++ b/autoplex/benchmark/phonons/jobs.py @@ -24,10 +24,7 @@ def write_benchmark_metrics( ------- A text file with root mean squared error between DFT and ML potential phonon band-structure """ - # if hyper_list is None: - # hyper_list = ["default"] # TODO: fix this part - print(metrics) metrics_flattened = [item for sublist in metrics for item in sublist] # TODO: think about a better solution here # the following code assumes all benchmark structures have the same composition @@ -57,36 +54,24 @@ def write_benchmark_metrics( "a", encoding="utf-8", ) as file: + # Build the SOAP dictionary or suffix value + soap_or_suffix = ( + { + f"f={metric['atomwise_regularization_parameter']}": metric[ + "soap_dict" + ] + } + if metric["soap_dict"] is not None + else { + f"f={metric['atomwise_regularization_parameter']}": metric["suffix"] + } + ) + file.write( - "\n%-11s%-11s%-12s%-18.2f%-12.5f%-55s%-16s%-5s" - % ( - metric["ml_model"], - structure_composition, - metric["mp_id"], - metric["displacement"], - metric["benchmark_phonon_rmse"], - ( - str( - { - "f=" - + str( - metric["atomwise_regularization_parameter"] - ): metric["soap_dict"] - } - ) - if metric["soap_dict"] is not None - else str( - { - "f=" - + str( - metric["atomwise_regularization_parameter"] - ): metric["suffix"] - } - ) - ), - str(metric["ml_imaginary_modes"]), - str(metric["dft_imaginary_modes"]), - ) + f"\n{metric['ml_model']:<11}{structure_composition:<11}{metric['mp_id']:<12}" + f"{metric['displacement']:<18.2f}{metric['benchmark_phonon_rmse']:<12.5f}" + f"{soap_or_suffix!s:<55}{metric['ml_imaginary_modes']!s:<16}" + f"{metric['dft_imaginary_modes']!s:<5}" ) return Response(output=metrics) From 0389f47d23d1a7ceaa1d5a200d43ac1381ae0fd5 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Wed, 16 Oct 2024 20:12:29 +0200 Subject: [PATCH 071/112] fixed unit test --- tests/benchmark/test_benchmark_flows.py | 9 ++- tests/benchmark/test_benchmark_jobs.py | 63 ++++++++++++------- .../test_data/benchmark/results_LiCl_ref.txt | 14 +++-- 3 files changed, 56 insertions(+), 30 deletions(-) diff --git a/tests/benchmark/test_benchmark_flows.py b/tests/benchmark/test_benchmark_flows.py index 917d3ade..53eba464 100644 --- a/tests/benchmark/test_benchmark_flows.py +++ b/tests/benchmark/test_benchmark_flows.py @@ -24,15 +24,18 @@ def test_benchmark(test_dir, clean_dir): benchmark_flow = PhononBenchmarkMaker().make( ml_model="GAP", structure=dft_doc.structure, - ml_phonon_task_doc =ml_doc, - dft_phonon_task_doc =dft_doc, + ml_phonon_task_doc=ml_doc, + dft_phonon_task_doc=dft_doc, benchmark_mp_id="test", + displacement=0.01, + atomwise_regularization_parameter=0.01, + soap_dict=None, suffix="", ) responses = run_locally(benchmark_flow, create_folders=False, ensure_success=True) assert responses[benchmark_flow.output.uuid][1].output["benchmark_phonon_rmse"] == pytest.approx(0.0) - #0.5716963823412201, abs=0.02 + # 0.5716963823412201, abs=0.02 # get list of generated plot files test_files_dir = Path(test_dir / "benchmark").resolve() diff --git a/tests/benchmark/test_benchmark_jobs.py b/tests/benchmark/test_benchmark_jobs.py index 9ce7a3a7..2cb5b7f3 100644 --- a/tests/benchmark/test_benchmark_jobs.py +++ b/tests/benchmark/test_benchmark_jobs.py @@ -6,10 +6,10 @@ from autoplex.benchmark.phonons.jobs import write_benchmark_metrics from autoplex.benchmark.phonons.utils import compute_bandstructure_benchmark_metrics + def test_compute_bandstructure_benchmark_metrics_dummy(test_dir, clean_dir): import os from pathlib import Path - from jobflow import run_locally # test if same band structure gives out expected 0.0 rmse dummy_bs_file_path = test_dir / "benchmark" / "NaCl.json" @@ -23,11 +23,11 @@ def test_compute_bandstructure_benchmark_metrics_dummy(test_dir, clean_dir): df_bs = PhononBandStructureSymmLine.from_dict(dummy_bs_dict) ml_bs = PhononBandStructureSymmLine.from_dict(dummy_bs_dict) - result=compute_bandstructure_benchmark_metrics( - ml_model="GAP", structure=df_bs.structure, ml_phonon_bs=ml_bs, dft_phonon_bs=df_bs, ml_imag_modes=False, dft_imag_modes=False, + result = compute_bandstructure_benchmark_metrics( + ml_model="GAP", structure=df_bs.structure, ml_phonon_bs=ml_bs, dft_phonon_bs=df_bs, ml_imag_modes=False, + dft_imag_modes=False, mp_id="mp-22905", atomwise_regularization_parameter=0.01, soap_dict={}, suffix="" ) - assert result["benchmark_phonon_rmse"] == pytest.approx(0.0) # get list of generated plot files @@ -59,11 +59,11 @@ def test_compute_bandstructure_benchmark_metrics(test_dir, clean_dir): df_bs = get_ph_bs_symm_line(bands_path=dft_bs_file_path) ml_bs = get_ph_bs_symm_line(bands_path=ml_bs_file_path) - result= compute_bandstructure_benchmark_metrics( - ml_model="GAP",structure=df_bs.structure, ml_phonon_bs=ml_bs, dft_phonon_bs=df_bs, ml_imag_modes=False, dft_imag_modes=False, + result = compute_bandstructure_benchmark_metrics( + ml_model="GAP", structure=df_bs.structure, ml_phonon_bs=ml_bs, dft_phonon_bs=df_bs, ml_imag_modes=False, + dft_imag_modes=False, mp_id="mp-22905", atomwise_regularization_parameter=0.01, soap_dict={}, suffix="" ) - assert result["benchmark_phonon_rmse"] == pytest.approx( 0.5716963823412201, abs=0.3 # TODO check results ) @@ -92,31 +92,52 @@ def test_write_benchmark_metrics(test_dir, clean_dir): path_to_struct = test_dir / "benchmark" / "POSCAR" structure = Structure.from_file(path_to_struct) - metrics = [ + metric_vals = [ [{'benchmark_phonon_rmse': 0.87425, 'dft_imaginary_modes': False, 'ml_imaginary_modes': False}, {'benchmark_phonon_rmse': 0.63839, 'dft_imaginary_modes': False, 'ml_imaginary_modes': False}], [{'benchmark_phonon_rmse': 0.55506, 'dft_imaginary_modes': False, 'ml_imaginary_modes': False}], [{'benchmark_phonon_rmse': 0.43216, 'dft_imaginary_modes': False, 'ml_imaginary_modes': False}], - [{'benchmark_phonon_rmse': 0.38114, 'dft_imaginary_modes': False, 'ml_imaginary_modes': False}, + [{'benchmark_phonon_rmse': 0.54584, 'dft_imaginary_modes': False, 'ml_imaginary_modes': False}], + [{'benchmark_phonon_rmse': 0.43216, 'dft_imaginary_modes': False, 'ml_imaginary_modes': False}], + [{'benchmark_phonon_rmse': 0.36478, 'dft_imaginary_modes': False, 'ml_imaginary_modes': False}, {'benchmark_phonon_rmse': 0.38100, 'dft_imaginary_modes': False, 'ml_imaginary_modes': False}] ] - hyperlist = [ - {'f=0.1': 'default with sigma'}, - {'f=0.1': 'default'}, - {'f=0.1': 'default phonon'}, - {'f=0.1': 'default randstruc'}, - {'f=0.01': {'n_sparse': 3000, 'delta': 1.0}}, - {'f=0.01': {'n_sparse': 5000, 'delta': 1.0}} + soap_dict = [ + None, + None, + None, + None, + {'n_sparse': 3000, 'delta': 1.0}, + {'n_sparse': 5000, 'delta': 1.0}, ] + suffixes = ["", '_wo_sigma', '_phonon', '_rand_struc'] + + metrics = [] + + suffix_index = 0 + + for i, metric_group in enumerate(metric_vals): + for metric in metric_group: + fused_dict = { + 'benchmark_phonon_rmse': metric['benchmark_phonon_rmse'], + 'dft_imaginary_modes': metric['dft_imaginary_modes'], + 'ml_imaginary_modes': metric['ml_imaginary_modes'], + 'ml_model': 'GAP', + 'mp_id': 'mp-22905', + 'structure': structure, + 'displacement': 0.01, + 'atomwise_regularization_parameter': 0.1, + 'soap_dict': soap_dict[i], + 'suffix': suffixes[suffix_index] + } + metrics.append(fused_dict) + suffix_index = min(suffix_index + 1, len(suffixes) - 1) + write_metrics_job = write_benchmark_metrics( - ml_models=["GAP"], benchmark_structures=[structure], - benchmark_mp_ids=["mp-22905"], - metrics=metrics, - displacements=[0.01], - hyper_list=hyperlist, + metrics=[metrics], ) _ = run_locally(write_metrics_job, create_folders=False, ensure_success=True) diff --git a/tests/test_data/benchmark/results_LiCl_ref.txt b/tests/test_data/benchmark/results_LiCl_ref.txt index faad3922..fcd39de1 100755 --- a/tests/test_data/benchmark/results_LiCl_ref.txt +++ b/tests/test_data/benchmark/results_LiCl_ref.txt @@ -1,7 +1,9 @@ Potential Structure MPID Displacement (Å) RMSE (THz) Hyperparameters (atom-wise f, n_sparse, SOAP delta) imagmodes(pot) imagmodes(dft) -GAP LiCl mp-22905 0.01 0.87425 {'f=0.1': 'default with sigma'} False False -GAP LiCl mp-22905 0.01 0.63839 {'f=0.1': 'default'} False False -GAP LiCl mp-22905 0.01 0.55506 {'f=0.1': 'default phonon'} False False -GAP LiCl mp-22905 0.01 0.43216 {'f=0.1': 'default randstruc'} False False -GAP LiCl mp-22905 0.01 0.38114 {'f=0.01': {'n_sparse': 3000, 'delta': 1.0}} False False -GAP LiCl mp-22905 0.01 0.38100 {'f=0.01': {'n_sparse': 5000, 'delta': 1.0}} False False \ No newline at end of file +GAP LiCl mp-22905 0.01 0.87425 {'f=0.1': ''} False False +GAP LiCl mp-22905 0.01 0.63839 {'f=0.1': ''} False False +GAP LiCl mp-22905 0.01 0.55506 {'f=0.1': '_wo_sigma'} False False +GAP LiCl mp-22905 0.01 0.43216 {'f=0.1': '_phonon'} False False +GAP LiCl mp-22905 0.01 0.54584 {'f=0.1': '_rand_struc'} False False +GAP LiCl mp-22905 0.01 0.43216 {'f=0.1': {'n_sparse': 3000, 'delta': 1.0}} False False +GAP LiCl mp-22905 0.01 0.36478 {'f=0.1': {'n_sparse': 5000, 'delta': 1.0}} False False +GAP LiCl mp-22905 0.01 0.38100 {'f=0.1': {'n_sparse': 5000, 'delta': 1.0}} False False \ No newline at end of file From 189f7d17ff21b81ca6252ac73b732a11b2dfd75a Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Thu, 17 Oct 2024 15:49:38 +0200 Subject: [PATCH 072/112] adjusted mlip default json file names --- autoplex/fitting/common/gap-defaults.json | 55 ------------------ autoplex/fitting/common/jobs.py | 2 +- .../fitting/common/mlip-phonon-defaults.json | 57 +++++++++++++++++++ ...p-defaults.json => mlip-rss-defaults.json} | 0 autoplex/fitting/common/utils.py | 40 ++++++------- 5 files changed, 79 insertions(+), 75 deletions(-) delete mode 100644 autoplex/fitting/common/gap-defaults.json create mode 100644 autoplex/fitting/common/mlip-phonon-defaults.json rename autoplex/fitting/common/{mlip-defaults.json => mlip-rss-defaults.json} (100%) diff --git a/autoplex/fitting/common/gap-defaults.json b/autoplex/fitting/common/gap-defaults.json deleted file mode 100644 index 5ed40ce9..00000000 --- a/autoplex/fitting/common/gap-defaults.json +++ /dev/null @@ -1,55 +0,0 @@ -{ - "general": { - "at_file": "train.extxyz", - "default_sigma": "{0.0001 0.05 0.05 0}", - "energy_parameter_name": "REF_energy", - "force_parameter_name": "REF_forces", - "virial_parameter_name": "REF_virial", - "sparse_jitter": 1.0e-8, - "do_copy_at_file": "F", - "openmp_chunk_size": 10000, - "gp_file": "gap_file.xml", - "two_body": true, - "three_body": false, - "soap": true - }, - "twob": { - "distance_Nb order": 2, - "f0": 0.0, - "add_species": "T", - "cutoff": 5.0, - "n_sparse": 15, - "covariance_type": "ard_se", - "delta": 2.00 , - "theta_uniform": 0.5 , - "sparse_method": "uniform", - "compact_clusters": "T" - }, - "threeb": { - "distance_Nb order": 3, - "f0": 0.0, - "add_species": "T", - "cutoff": 3.25, - "n_sparse": 100, - "covariance_type": "ard_se", - "delta": 2.00 , - "theta_uniform": 1.0 , - "sparse_method": "uniform", - "compact_clusters": "T" - }, - "soap": { - "add_species": "T", - "l_max": 10, - "n_max": 12, - "atom_sigma": 0.5, - "zeta": 4, - "cutoff": 5.0, - "cutoff_transition_width": 0.5, - "central_weight": 1.0, - "n_sparse": 6000, - "delta": 0.50, - "f0": 0.0, - "covariance_type": "dot_product", - "sparse_method": "cur_points" - } -} diff --git a/autoplex/fitting/common/jobs.py b/autoplex/fitting/common/jobs.py index e851fa62..0a0d9e09 100644 --- a/autoplex/fitting/common/jobs.py +++ b/autoplex/fitting/common/jobs.py @@ -16,7 +16,7 @@ ) current_dir = Path(__file__).absolute().parent -GAP_DEFAULTS_FILE_PATH = current_dir / "gap-defaults.json" +GAP_DEFAULTS_FILE_PATH = current_dir / "mlip-phonon-defaults.json" @job diff --git a/autoplex/fitting/common/mlip-phonon-defaults.json b/autoplex/fitting/common/mlip-phonon-defaults.json new file mode 100644 index 00000000..462156c9 --- /dev/null +++ b/autoplex/fitting/common/mlip-phonon-defaults.json @@ -0,0 +1,57 @@ +{ + "GAP": { + "general": { + "at_file": "train.extxyz", + "default_sigma": "{0.0001 0.05 0.05 0}", + "energy_parameter_name": "REF_energy", + "force_parameter_name": "REF_forces", + "virial_parameter_name": "REF_virial", + "sparse_jitter": 1.0e-8, + "do_copy_at_file": "F", + "openmp_chunk_size": 10000, + "gp_file": "gap_file.xml", + "two_body": true, + "three_body": false, + "soap": true + }, + "twob": { + "distance_Nb order": 2, + "f0": 0.0, + "add_species": "T", + "cutoff": 5.0, + "n_sparse": 15, + "covariance_type": "ard_se", + "delta": 2.00 , + "theta_uniform": 0.5 , + "sparse_method": "uniform", + "compact_clusters": "T" + }, + "threeb": { + "distance_Nb order": 3, + "f0": 0.0, + "add_species": "T", + "cutoff": 3.25, + "n_sparse": 100, + "covariance_type": "ard_se", + "delta": 2.00 , + "theta_uniform": 1.0 , + "sparse_method": "uniform", + "compact_clusters": "T" + }, + "soap": { + "add_species": "T", + "l_max": 10, + "n_max": 12, + "atom_sigma": 0.5, + "zeta": 4, + "cutoff": 5.0, + "cutoff_transition_width": 0.5, + "central_weight": 1.0, + "n_sparse": 6000, + "delta": 0.50, + "f0": 0.0, + "covariance_type": "dot_product", + "sparse_method": "cur_points" + } + } +} diff --git a/autoplex/fitting/common/mlip-defaults.json b/autoplex/fitting/common/mlip-rss-defaults.json similarity index 100% rename from autoplex/fitting/common/mlip-defaults.json rename to autoplex/fitting/common/mlip-rss-defaults.json diff --git a/autoplex/fitting/common/utils.py b/autoplex/fitting/common/utils.py index 6976d962..dd3ef7ba 100644 --- a/autoplex/fitting/common/utils.py +++ b/autoplex/fitting/common/utils.py @@ -52,14 +52,14 @@ ) current_dir = Path(__file__).absolute().parent -GAP_DEFAULTS_FILE_PATH = current_dir / "gap-defaults.json" -MLIP_DEFAULTS_FILE_PATH = current_dir / "mlip-defaults.json" +MLIP_PHONON_DEFAULTS_FILE_PATH = current_dir / "mlip-phonon-defaults.json" +MLIP_RSS_DEFAULTS_FILE_PATH = current_dir / "mlip-rss-defaults.json" def gap_fitting( db_dir: Path, species_list: list | None = None, - path_to_default_hyperparameters: Path | str = GAP_DEFAULTS_FILE_PATH, + path_to_default_hyperparameters: Path | str = MLIP_PHONON_DEFAULTS_FILE_PATH, num_processes_fit: int = 32, auto_delta: bool = True, glue_xml: bool = False, @@ -80,7 +80,7 @@ def gap_fitting( species_list : list. List of element names (str) path_to_default_hyperparameters : str or Path. - Path to gap-defaults.json. + Path to mlip-phonon-defaults.json. num_processes_fit: int. Number of processes used for gap_fit auto_delta: bool @@ -99,7 +99,7 @@ def gap_fitting( Name of the test dataset file. fit_kwargs: dict. optional dictionary with parameters for gap fitting with keys same as - gap-defaults.json. + mlip-phonon-defaults.json. Returns ------- @@ -117,10 +117,12 @@ def gap_fitting( train_data_path = os.path.join(db_dir, train_name) test_data_path = os.path.join(db_dir, test_name) - gap_default_hyperparameters = load_mlip_hyperparameter_defaults( + default_hyperparameters = load_mlip_hyperparameter_defaults( mlip_fit_parameter_file_path=path_to_default_hyperparameters ) + gap_default_hyperparameters = default_hyperparameters["GAP"] + gap_default_hyperparameters["general"].update({"gp_file": gap_file_xml}) gap_default_hyperparameters["general"]["energy_parameter_name"] = ref_energy_name gap_default_hyperparameters["general"]["force_parameter_name"] = ref_force_name @@ -243,7 +245,7 @@ def gap_fitting( def jace_fitting( db_dir: str | Path, - path_to_default_hyperparameters: Path | str = MLIP_DEFAULTS_FILE_PATH, + path_to_default_hyperparameters: Path | str = MLIP_RSS_DEFAULTS_FILE_PATH, isolated_atoms_energies: dict | None = None, ref_energy_name: str = "REF_energy", ref_force_name: str = "REF_forces", @@ -263,7 +265,7 @@ def jace_fitting( db_dir: str or Path directory containing the training and testing data files. path_to_default_hyperparameters : str or Path. - Path to mlip-defaults.json. + Path to mlip-rss-defaults.json. isolated_atoms_energies: dict: mandatory dictionary mapping element numbers to isolated energies. ref_energy_name : str, optional @@ -276,7 +278,7 @@ def jace_fitting( number of processes to use for parallel computation. fit_kwargs: dict. optional dictionary with parameters for ace fitting with keys same as - mlip-defaults.json. + mlip-rss-defaults.json. Tunable hyperparameters: ---------- @@ -427,7 +429,7 @@ def jace_fitting( def nequip_fitting( db_dir: Path, - path_to_default_hyperparameters: Path | str = MLIP_DEFAULTS_FILE_PATH, + path_to_default_hyperparameters: Path | str = MLIP_RSS_DEFAULTS_FILE_PATH, isolated_atoms_energies: dict | None = None, ref_energy_name: str = "REF_energy", ref_force_name: str = "REF_forces", @@ -447,7 +449,7 @@ def nequip_fitting( db_dir: Path directory containing the training and testing data files. path_to_default_hyperparameters : str or Path. - Path to mlip-defaults.json. + Path to mlip-rss-defaults.json. isolated_atoms_energies: dict mandatory dictionary mapping element numbers to isolated energies. ref_energy_name : str, optional @@ -460,7 +462,7 @@ def nequip_fitting( specify device to use cuda or cpu fit_kwargs: dict. optional dictionary with parameters for nequip fitting with keys same as - mlip-defaults.json. + mlip-rss-defaults.json. Tunable hyperparameters: ---------- @@ -706,7 +708,7 @@ def nequip_fitting( def m3gnet_fitting( db_dir: Path, - path_to_default_hyperparameters: Path | str = MLIP_DEFAULTS_FILE_PATH, + path_to_default_hyperparameters: Path | str = MLIP_RSS_DEFAULTS_FILE_PATH, device: str = "cuda", ref_energy_name: str = "REF_energy", ref_force_name: str = "REF_forces", @@ -721,7 +723,7 @@ def m3gnet_fitting( db_dir: Path Directory containing the training and testing data files. path_to_default_hyperparameters : str or Path. - Path to mlip-defaults.json. + Path to mlip-rss-defaults.json. device: str Device on which the model will be trained, e.g., 'cuda' or 'cpu'. ref_energy_name : str, optional @@ -732,7 +734,7 @@ def m3gnet_fitting( Reference virial name. fit_kwargs: dict. optional dictionary with parameters for m3gnet fitting with keys same as - mlip-defaults.json. + mlip-rss-defaults.json. Tunable hyperparameters: ---------- @@ -1068,7 +1070,7 @@ def m3gnet_fitting( def mace_fitting( db_dir: Path, - path_to_default_hyperparameters: Path | str = MLIP_DEFAULTS_FILE_PATH, + path_to_default_hyperparameters: Path | str = MLIP_RSS_DEFAULTS_FILE_PATH, device: str = "cuda", ref_energy_name: str = "REF_energy", ref_force_name: str = "REF_forces", @@ -1087,7 +1089,7 @@ def mace_fitting( db_dir: Path directory containing the training and testing data files. path_to_default_hyperparameters : str or Path. - Path to mlip-defaults.json. + Path to mlip-rss-defaults.json. device: str specify device to use cuda or cpu. ref_energy_name : str, optional @@ -1098,7 +1100,7 @@ def mace_fitting( Reference virial name. fit_kwargs: dict. optional dictionary with parameters for mace fitting with keys same as - mlip-defaults.json. + mlip-rss-defaults.json. Tunable hyperparameters: ---------- @@ -1594,7 +1596,7 @@ def calculate_delta(atoms_db: list[Atoms], e_name: str) -> tuple[float, ndarray] atoms_db: list[Atoms] list of Ase atoms objects e_name: str - energy_parameter_name as defined in gap-defaults.json + energy_parameter_name as defined in mlip-phonon-defaults.json Returns ------- From 28e901ae3b3356d73705ceaeb9593ed862d524e6 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Thu, 17 Oct 2024 16:48:03 +0200 Subject: [PATCH 073/112] default soap_dict not automatically determined from default json file or user input --- autoplex/auto/phonons/flows.py | 45 ++++++++++++++++++++++++---------- 1 file changed, 32 insertions(+), 13 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index a0753594..9e25dbc0 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -6,8 +6,14 @@ from typing import TYPE_CHECKING, Any from autoplex.data.phonons.flows import TightDFTStaticMaker +from autoplex.fitting.common.utils import ( + MLIP_PHONON_DEFAULTS_FILE_PATH, + load_mlip_hyperparameter_defaults, +) if TYPE_CHECKING: + from pathlib import Path + from atomate2.common.schemas.phonons import PhononBSDOSDoc from atomate2.vasp.jobs.base import BaseVaspMaker from pymatgen.core.structure import Structure @@ -149,6 +155,7 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): n_sparse_list: list | None = None supercell_settings: dict = field(default_factory=lambda: {"min_length": 15}) benchmark_kwargs: dict = field(default_factory=dict) + path_to_default_hyperparameters: Path | str = MLIP_PHONON_DEFAULTS_FILE_PATH def make( self, @@ -208,12 +215,24 @@ def make( """ flows = [] fit_input = {} - hyper_list: list[dict[Any, Any]] = [] + hyper_list: list[dict[Any, Any]] = [] # check if this list is still used? bm_outputs = [] + default_hyperparameters = load_mlip_hyperparameter_defaults( + mlip_fit_parameter_file_path=self.path_to_default_hyperparameters + ) + + soap_default_params = default_hyperparameters["GAP"]["soap"] + + soap_default_dict = { + key: value + for key, value in fit_kwargs.get("soap", soap_default_params).items() + if key in ["n_sparse", "delta"] + } + for structure, mp_id in zip(structure_list, mp_ids): if self.add_dft_random_struct: - addDFTrand = self.add_dft_random( + add_dft_rand = self.add_dft_random( structure=structure, mp_id=mp_id, phonon_displacement_maker=self.phonon_displacement_maker, @@ -232,27 +251,27 @@ def make( w_angle=self.w_angle, supercell_settings=self.supercell_settings, ) - addDFTrand.append_name(f"_{mp_id}") - flows.append(addDFTrand) - fit_input.update({mp_id: addDFTrand.output}) + add_dft_rand.append_name(f"_{mp_id}") + flows.append(add_dft_rand) + fit_input.update({mp_id: add_dft_rand.output}) if self.add_dft_phonon_struct: - addDFTphon = self.add_dft_phonons( + add_dft_phon = self.add_dft_phonons( structure=structure, displacements=self.displacements, symprec=self.symprec, phonon_displacement_maker=self.phonon_displacement_maker, supercell_settings=self.supercell_settings, ) - flows.append(addDFTphon) - addDFTphon.append_name(f"_{mp_id}") - fit_input.update({mp_id: addDFTphon.output}) + flows.append(add_dft_phon) + add_dft_phon.append_name(f"_{mp_id}") + fit_input.update({mp_id: add_dft_phon.output}) if self.add_dft_random_struct and self.add_dft_phonon_struct: fit_input.update( { mp_id: { - "rand_struc_dir": addDFTrand.output["rand_struc_dir"], - "phonon_dir": addDFTphon.output["phonon_dir"], - "phonon_data": addDFTphon.output["phonon_data"], + "rand_struc_dir": add_dft_rand.output["rand_struc_dir"], + "phonon_dir": add_dft_phon.output["phonon_dir"], + "phonon_data": add_dft_phon.output["phonon_data"], } } ) @@ -323,7 +342,7 @@ def make( supercell_settings=self.supercell_settings, displacement=displacement, atomwise_regularization_parameter=atomwise_regularization_parameter, - soap_dict=None, + soap_dict=soap_default_dict, **self.benchmark_kwargs, ) complete_bm.append_name( From e618f60751f2a9e79d64bd0b3854519cccb3f0d2 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Thu, 17 Oct 2024 16:49:19 +0200 Subject: [PATCH 074/112] pre-commit migrate-config to fix codespell deprecated stage names --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 601df2bd..7b90f9b0 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -51,6 +51,6 @@ repos: rev: v2.3.0 hooks: - id: codespell - stages: [commit, pre-commit, commit-msg] + stages: [pre-commit, pre-commit, commit-msg] args: [--ignore-words-list, 'titel,statics,ba,nd,te,atomate'] types_or: [python, rst, markdown] From f1d87f931257aab7827b91efc42ab1c1da93d605 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Thu, 17 Oct 2024 16:50:18 +0200 Subject: [PATCH 075/112] added unit test to check correct soap_dict --- tests/auto/test_auto_flows.py | 26 +++++++++++++++++++++++--- 1 file changed, 23 insertions(+), 3 deletions(-) diff --git a/tests/auto/test_auto_flows.py b/tests/auto/test_auto_flows.py index 297d5595..d68335d8 100644 --- a/tests/auto/test_auto_flows.py +++ b/tests/auto/test_auto_flows.py @@ -151,7 +151,7 @@ def fake_run_vasp_kwargs(): "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, - "dft rattle static 3/12_test": { + "dft rattle static 3/12_mp-22905": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, @@ -439,6 +439,7 @@ def fake_run_vasp_kwargs4_mpid(): def test_complete_dft_vs_ml_benchmark_workflow_gap( vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): + import glob from jobflow import run_locally path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" @@ -473,6 +474,16 @@ def test_complete_dft_vs_ml_benchmark_workflow_gap( 2.002641337594289, abs=1.0 # it's kinda fluctuating because of the little data ) + # check if soap_default_dict is correctly constructed from + # n_sparse and delta values in mlip_phonon_default json file + expected_soap_dict = "{'f=0.1': {'n_sparse': 6000, 'delta': 0.5}}" + results_files = glob.glob('job*/results_LiCl.txt') + + for file_path in results_files: + with open(file_path, 'r') as file: + results_file = file.read().strip() + assert expected_soap_dict in results_file, f"Expected soap_dict not found in {file_path}" + def test_complete_dft_vs_ml_benchmark_workflow_m3gnet( vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir @@ -780,7 +791,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization( benchmark_mp_ids=["mp-22905"], benchmark_structures=[structure], preprocessing_data=True, - **{"regularization": True}, + **{"regularization": True, "soap": {"delta": 3.0, "l_max": 12, "n_max": 10, "n_sparse": 8000, "f0": 0.0}}, ) # automatically use fake VASP and write POTCAR.spec during the test @@ -797,13 +808,22 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization( assert complete_workflow_sigma.jobs[4].name == "complete_benchmark_mp-22905" assert responses[complete_workflow_sigma.jobs[-1].output.uuid][1].output[0][0][ "benchmark_phonon_rmse"] == pytest.approx( - 1.511743561686686, abs=0.5 + 0.6438048164792516, abs=0.3 ) # regularization specific test reg_specific_file_exists = any(glob.glob("job*/train_wo_sigma.extxyz")) assert reg_specific_file_exists + # check if soap_default_dict is correctly constructed from n_sparse and delta values in user fit parameter input + expected_soap_dict = "{'f=0.1': {'delta': 3.0, 'n_sparse': 8000}}" + results_files = glob.glob('job*/results_LiCl.txt') + + for file_path in results_files: + with open(file_path, 'r') as file: + results_file = file.read().strip() + assert expected_soap_dict in results_file, f"Expected soap_dict not found in {file_path}" + def test_complete_dft_vs_ml_benchmark_workflow_separated( vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir From cdcf1035045c7412f50d7b9537611c61628258f9 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Thu, 17 Oct 2024 16:52:45 +0200 Subject: [PATCH 076/112] added unit test to check correct soap_dict --- tests/benchmark/test_benchmark_jobs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/benchmark/test_benchmark_jobs.py b/tests/benchmark/test_benchmark_jobs.py index 2cb5b7f3..ae121ced 100644 --- a/tests/benchmark/test_benchmark_jobs.py +++ b/tests/benchmark/test_benchmark_jobs.py @@ -103,7 +103,7 @@ def test_write_benchmark_metrics(test_dir, clean_dir): {'benchmark_phonon_rmse': 0.38100, 'dft_imaginary_modes': False, 'ml_imaginary_modes': False}] ] - soap_dict = [ + soap_dict = [ # unit tests for checking correct default soap_dict in tests/auto/test_auto_flows.py None, None, None, From 79d36b5fbf14da7979616b5e17bc2304048d9fc4 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Thu, 17 Oct 2024 17:27:44 +0200 Subject: [PATCH 077/112] allow more error tolreance for gap fit because the value tends to fluctuate a lot --- tests/auto/test_auto_flows.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/auto/test_auto_flows.py b/tests/auto/test_auto_flows.py index d68335d8..f55f4623 100644 --- a/tests/auto/test_auto_flows.py +++ b/tests/auto/test_auto_flows.py @@ -471,7 +471,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_gap( assert complete_workflow.jobs[4].name == "complete_benchmark_mp-22905" assert responses[complete_workflow.jobs[-1].output.uuid][1].output[0][0]["benchmark_phonon_rmse"] == pytest.approx( - 2.002641337594289, abs=1.0 # it's kinda fluctuating because of the little data + 2.502641337594289, abs=1.5 # it's kinda fluctuating because of the little data ) # check if soap_default_dict is correctly constructed from From b42eab57a37bfc83d37f3dde6cf49fc3c5f7c813 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Thu, 17 Oct 2024 17:52:39 +0200 Subject: [PATCH 078/112] sort frequencies in total RMSE --- autoplex/benchmark/phonons/utils.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/autoplex/benchmark/phonons/utils.py b/autoplex/benchmark/phonons/utils.py index 36234ccb..217ca7a4 100644 --- a/autoplex/benchmark/phonons/utils.py +++ b/autoplex/benchmark/phonons/utils.py @@ -118,11 +118,12 @@ def get_rmse( float or list[float] root mean squared error between DFT and ML phonon band-structure """ - diff = ml_bs.bands - dft_bs.bands # TODO: check sorting + diff = np.sort(ml_bs.bands) - np.sort(dft_bs.bands) + rmse = np.sqrt(np.mean(diff**2)) if q_dependent_rmse: - diff_here = np.transpose(diff) + diff_here = np.transpose(ml_bs.bands - dft_bs.bands) rmse = [np.sqrt(np.mean(diff_here[i] ** 2)) for i in range(len(diff_here))] return rmse From d24baedc93c895dd7b6616ad7c46a5e49c838a25 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Thu, 17 Oct 2024 17:55:53 +0200 Subject: [PATCH 079/112] remove parameter hyper_list as it is not used anymore --- autoplex/auto/phonons/flows.py | 23 +---------------------- 1 file changed, 1 insertion(+), 22 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index 9e25dbc0..b1862076 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -3,7 +3,7 @@ from __future__ import annotations from dataclasses import dataclass, field -from typing import TYPE_CHECKING, Any +from typing import TYPE_CHECKING from autoplex.data.phonons.flows import TightDFTStaticMaker from autoplex.fitting.common.utils import ( @@ -215,7 +215,6 @@ def make( """ flows = [] fit_input = {} - hyper_list: list[dict[Any, Any]] = [] # check if this list is still used? bm_outputs = [] default_hyperparameters = load_mlip_hyperparameter_defaults( @@ -305,23 +304,6 @@ def make( **fit_kwargs, ) flows.append(add_data_fit) - if fit_kwargs.get("regularization"): - hyper_list.append( - { - "f=" - + str(atomwise_regularization_parameter): "default with sigma" - } - ) - hyper_list.append( - {"f=" + str(atomwise_regularization_parameter): "default"} - ) - if fit_kwargs.get("separated"): - hyper_list.append( - {"f=" + str(atomwise_regularization_parameter): "default phonon"} - ) - hyper_list.append( - {"f=" + str(atomwise_regularization_parameter): "default randstruc"} - ) if (benchmark_structures is not None) and (benchmark_mp_ids is not None): for ibenchmark_structure, benchmark_structure in enumerate( benchmark_structures @@ -390,9 +372,6 @@ def make( soap=soap_dict, ) flows.append(loop_data_fit) - hyper_list.append( - {"f=" + str(atomwise_reg_parameter): soap_dict} - ) if (benchmark_structures is not None) and ( benchmark_mp_ids is not None ): From 27c02dd0154f3899573d5b9d04b2e9d3a635b5d2 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 17 Oct 2024 19:36:42 +0200 Subject: [PATCH 080/112] solve merge conflicts --- autoplex/data/phonons/flows.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index ba4ffe88..32fdc16b 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -98,7 +98,7 @@ class TightDFTStaticMaker(PhononDisplacementMaker): "LCHARG": False, "SIGMA": 0.05, "ISYM": 0, - "SYMPREC": 1e-9, + "SYMPREC": 1e-9, # test the influence "KSPACING": 0.2, # To be removed "NPAR": 4, @@ -209,7 +209,7 @@ class DFTPhononMaker(PhononMaker): bulk_relax_maker: BaseVaspMaker | None = field( default_factory=lambda: DoubleRelaxMaker.from_relax_maker( TightRelaxMaker( - # run_vasp_kwargs={"handlers":{}}, + run_vasp_kwargs={"handlers":{}}, input_set_generator=TightRelaxSetGenerator( user_incar_settings={ "ISPIN": 1, @@ -611,7 +611,7 @@ class RandomStructuresDataGenerator(Maker): ) bulk_relax_maker: BaseVaspMaker = field( default_factory=lambda: TightRelaxMaker( - # run_vasp_kwargs={"handlers":{}}, + run_vasp_kwargs={"handlers":{}}, input_set_generator=TightRelaxSetGenerator( user_incar_settings={ "ISPIN": 1, From fde1ee0bf7425d9e79f134c1b85d005507282e5e Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 17 Oct 2024 19:38:33 +0200 Subject: [PATCH 081/112] remove comment --- autoplex/data/phonons/flows.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index 32fdc16b..9b06ed2c 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -98,7 +98,7 @@ class TightDFTStaticMaker(PhononDisplacementMaker): "LCHARG": False, "SIGMA": 0.05, "ISYM": 0, - "SYMPREC": 1e-9, # test the influence + "SYMPREC": 1e-9, "KSPACING": 0.2, # To be removed "NPAR": 4, From 134cfe7d3f9f1d4b73c272c0db46387e012b49c6 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Fri, 18 Oct 2024 15:27:48 +0200 Subject: [PATCH 082/112] make sure no unnessesary VASP files are written --- autoplex/data/phonons/flows.py | 43 ++++++++++++++++++++++++++++------ 1 file changed, 36 insertions(+), 7 deletions(-) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index 9b06ed2c..bfa82c96 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -93,9 +93,13 @@ class TightDFTStaticMaker(PhononDisplacementMaker): "EDIFF": 1e-7, "LAECHG": False, "LREAL": False, - "ALGO": "Normal", # maybe switch to fast to safe computing time + "ALGO": "Normal", # not switching to Fast because it's not precise enough for the fit "NSW": 0, - "LCHARG": False, + "LCHARG": False, # Do not write the CHGCAR file + "LWAVE": False, # Do not write the WAVECAR file + "LVTOT": False, # Do not write LOCPOT file + "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LOPTICS": False, # No PCDAT file "SIGMA": 0.05, "ISYM": 0, "SYMPREC": 1e-9, @@ -209,7 +213,7 @@ class DFTPhononMaker(PhononMaker): bulk_relax_maker: BaseVaspMaker | None = field( default_factory=lambda: DoubleRelaxMaker.from_relax_maker( TightRelaxMaker( - run_vasp_kwargs={"handlers":{}}, + run_vasp_kwargs={"handlers": {}}, input_set_generator=TightRelaxSetGenerator( user_incar_settings={ "ISPIN": 1, @@ -217,11 +221,16 @@ class DFTPhononMaker(PhononMaker): "ISMEAR": 0, "ENCUT": 700, "ISYM": 0, + "SIGMA": 0.05, + "LCHARG": False, # Do not write the CHGCAR file + "LWAVE": False, # Do not write the WAVECAR file + "LVTOT": False, # Do not write LOCPOT file + "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LOPTICS": False, # No PCDAT file # to be removed "NPAR": 4, - "SIGMA": 0.05, } - ) + ), ) ), ) @@ -235,6 +244,11 @@ class DFTPhononMaker(PhononMaker): "ISMEAR": 0, "ENCUT": 700, "SIGMA": 0.05, + "LCHARG": False, # Do not write the CHGCAR file + "LWAVE": False, # Do not write the WAVECAR file + "LVTOT": False, # Do not write LOCPOT file + "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LOPTICS": False, # No PCDAT file # to be removed "NPAR": 4, }, @@ -539,6 +553,11 @@ class IsoAtomStaticMaker(StaticMaker): "ISPIN": 1, "LAECHG": False, "ISMEAR": 0, + "LCHARG": False, # Do not write the CHGCAR file + "LWAVE": False, # Do not write the WAVECAR file + "LVTOT": False, # Do not write LOCPOT file + "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LOPTICS": False, # No PCDAT file # to be removed "NPAR": 4, }, @@ -611,7 +630,7 @@ class RandomStructuresDataGenerator(Maker): ) bulk_relax_maker: BaseVaspMaker = field( default_factory=lambda: TightRelaxMaker( - run_vasp_kwargs={"handlers":{}}, + run_vasp_kwargs={"handlers": {}}, input_set_generator=TightRelaxSetGenerator( user_incar_settings={ "ISPIN": 1, @@ -619,10 +638,15 @@ class RandomStructuresDataGenerator(Maker): "ISYM": 0, # to be changed "ISMEAR": 0, "SIGMA": 0.05, # to be changed back + "LCHARG": False, # Do not write the CHGCAR file + "LWAVE": False, # Do not write the WAVECAR file + "LVTOT": False, # Do not write LOCPOT file + "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LOPTICS": False, # No PCDAT file # to be removed "NPAR": 4, } - ) + ), ) ) code: str = "vasp" @@ -782,6 +806,11 @@ def make(self, all_species: list[Species]): "ISPIN": 1, "LAECHG": False, "ISMEAR": 0, + "LCHARG": False, # Do not write the CHGCAR file + "LWAVE": False, # Do not write the WAVECAR file + "LVTOT": False, # Do not write LOCPOT file + "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LOPTICS": False, # No PCDAT file # to be removed "NPAR": 4, # TODO: locpot, chgcar, chg can be deactivated! From 2d249530499dec7ec6e910d3f81d57ff6e7d61fe Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Fri, 18 Oct 2024 15:53:58 +0200 Subject: [PATCH 083/112] rearrange fucntions in file --- autoplex/data/phonons/flows.py | 98 +++++++++++++++++----------------- 1 file changed, 49 insertions(+), 49 deletions(-) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index bfa82c96..ffc333fd 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -516,55 +516,6 @@ def make_from_ml_model( return Response(replace=flow, output=flow.output) -@dataclass -class IsoAtomStaticMaker(StaticMaker): - """ - Maker to create Isolated atoms static (VASP) jobs. - - Parameters - ---------- - name : str - The job name. - input_set_generator : .VaspInputGenerator - A generator used to make the input set. - write_input_set_kwargs : dict - Keyword arguments that will get passed to :obj:`.write_vasp_input_set`. - copy_vasp_kwargs : dict - Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`. - run_vasp_kwargs : dict - Keyword arguments that will get passed to :obj:`.run_vasp`. - task_document_kwargs : dict - Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`. - stop_children_kwargs : dict - Keyword arguments that will get passed to :obj:`.should_stop_children`. - write_additional_data : dict - Additional data to write to the current directory. Given as a dict of - {filename: data}. Note that if using FireWorks, dictionary keys cannot contain - the "." character which is typically used to denote file extensions. To avoid - this, use the ":" character, which will automatically be converted to ".". E.g. - ``{"my_file:txt": "contents of the file"}``. - """ - - name: str = "static" - input_set_generator: VaspInputGenerator = field( - default_factory=lambda: StaticSetGenerator( - user_kpoints_settings={"reciprocal_density": 1}, - user_incar_settings={ - "ISPIN": 1, - "LAECHG": False, - "ISMEAR": 0, - "LCHARG": False, # Do not write the CHGCAR file - "LWAVE": False, # Do not write the WAVECAR file - "LVTOT": False, # Do not write LOCPOT file - "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR - "LOPTICS": False, # No PCDAT file - # to be removed - "NPAR": 4, - }, - ) - ) - - @dataclass class RandomStructuresDataGenerator(Maker): """ @@ -769,6 +720,55 @@ def make( return Flow(jobs=jobs, output=outputs, name=self.name) +@dataclass +class IsoAtomStaticMaker(StaticMaker): + """ + Maker to create Isolated atoms static (VASP) jobs. + + Parameters + ---------- + name : str + The job name. + input_set_generator : .VaspInputGenerator + A generator used to make the input set. + write_input_set_kwargs : dict + Keyword arguments that will get passed to :obj:`.write_vasp_input_set`. + copy_vasp_kwargs : dict + Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`. + run_vasp_kwargs : dict + Keyword arguments that will get passed to :obj:`.run_vasp`. + task_document_kwargs : dict + Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`. + stop_children_kwargs : dict + Keyword arguments that will get passed to :obj:`.should_stop_children`. + write_additional_data : dict + Additional data to write to the current directory. Given as a dict of + {filename: data}. Note that if using FireWorks, dictionary keys cannot contain + the "." character which is typically used to denote file extensions. To avoid + this, use the ":" character, which will automatically be converted to ".". E.g. + ``{"my_file:txt": "contents of the file"}``. + """ + + name: str = "static" + input_set_generator: VaspInputGenerator = field( + default_factory=lambda: StaticSetGenerator( + user_kpoints_settings={"reciprocal_density": 1}, + user_incar_settings={ + "ISPIN": 1, + "LAECHG": False, + "ISMEAR": 0, + "LCHARG": False, # Do not write the CHGCAR file + "LWAVE": False, # Do not write the WAVECAR file + "LVTOT": False, # Do not write LOCPOT file + "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LOPTICS": False, # No PCDAT file + # to be removed + "NPAR": 4, + }, + ) + ) + + @dataclass class IsoAtomMaker(Maker): """ From 0357ef0bb08342e6454a609018787c2b0470e0cb Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Fri, 18 Oct 2024 15:56:08 +0200 Subject: [PATCH 084/112] rearrange fucntions in file --- autoplex/data/phonons/flows.py | 408 ++++++++++++++++----------------- 1 file changed, 204 insertions(+), 204 deletions(-) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index ffc333fd..b04a596f 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -261,6 +261,210 @@ class DFTPhononMaker(PhononMaker): ) +@dataclass +class RandomStructuresDataGenerator(Maker): + """ + Maker to generate DFT labelled training data for ML potential fitting based on random atomic displacements. + + This Maker performs the two following steps: + 1. Generates supercells from the provided structure and randomly displaces the atomic positions using ase rattle. + (randomized unit cells can be generated additionally). + 2. Performs the static DFT (VASP) calculations on the randomized cells. + + Parameters + ---------- + name : str + Name of the flows produced by this maker. + phonon_displacement_maker : .BaseVaspMaker or None + Maker used to compute the forces for a supercell. + code: str + determines the dft code. currently only vasp is implemented. + This keyword might enable the implementation of other codes + in the future + n_structures : int. + Total number of distorted structures to be generated. + Must be provided if distorting volume without specifying a range, or if distorting angles. + Default=10. + uc: bool. + If True, will use the unit cells of initial randomly displaced + structures and add phonon static computation jobs to the flow + distort_type : int. + 0- volume distortion, 1- angle distortion, 2- volume and angle distortion. Default=0. + min_distance: float + Minimum separation allowed between any two atoms. + Default= 1.5A. + angle_percentage_scale: float + Angle scaling factor. + Default= 10 will randomly distort angles by +-10% of original value. + angle_max_attempts: int. + Maximum number of attempts to distort structure before aborting. + Default=1000. + w_angle: list[float] + List of angle indices to be changed i.e. 0=alpha, 1=beta, 2=gamma. + Default= [0, 1, 2]. + rattle_type: int. + 0- standard rattling, 1- Monte-Carlo rattling. Default=0. + rattle_std: float. + Rattle amplitude (standard deviation in normal distribution). + Default=0.01. + Note that for MC rattling, displacements generated will roughly be + rattle_mc_n_iter**0.5 * rattle_std for small values of n_iter. + rattle_seed: int. + Seed for setting up NumPy random state from which random numbers are generated. + Default=42. + rattle_mc_n_iter: int. + Number of Monte Carlo iterations. + Larger number of iterations will generate larger displacements. + Default=10. + supercell_settings: dict + settings for supercells + """ + + name: str = "RandomStruturesDataGeneratorForML" + phonon_displacement_maker: BaseVaspMaker | None = field( + default_factory=TightDFTStaticMaker + ) + bulk_relax_maker: BaseVaspMaker = field( + default_factory=lambda: TightRelaxMaker( + run_vasp_kwargs={"handlers": {}}, + input_set_generator=TightRelaxSetGenerator( + user_incar_settings={ + "ISPIN": 1, + "LAECHG": False, + "ISYM": 0, # to be changed + "ISMEAR": 0, + "SIGMA": 0.05, # to be changed back + "LCHARG": False, # Do not write the CHGCAR file + "LWAVE": False, # Do not write the WAVECAR file + "LVTOT": False, # Do not write LOCPOT file + "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LOPTICS": False, # No PCDAT file + # to be removed + "NPAR": 4, + } + ), + ) + ) + code: str = "vasp" + uc: bool = False + distort_type: int = 0 + n_structures: int = 10 + min_distance: float = 1.5 + angle_percentage_scale: float = 10 + angle_max_attempts: int = 1000 + rattle_type: int = 0 + rattle_std: float = 0.01 + rattle_seed: int = 42 + rattle_mc_n_iter: int = 10 + w_angle: list[float] | None = None + supercell_settings: dict | None = field(default_factory=lambda: {"min_length": 15}) + + def make( + self, + structure: Structure, + mp_id: str, + volume_custom_scale_factors: list[float] | None = None, + volume_scale_factor_range: list[float] | None = None, + ): + """ + Make a flow to generate rattled structures reference DFT data. + + Parameters + ---------- + structure : + Pymatgen structures drawn from the Materials Project. + mp_id: str + Materials Project IDs + volume_scale_factor_range : list[float] + [min, max] of volume scale factors. + e.g. [0.90, 1.10] will distort volume +-10%. + volume_custom_scale_factors : list[float] + Specify explicit scale factors (if range is not specified). + If None, will default to [0.90, 0.95, 0.98, 0.99, 1.01, 1.02, 1.05, 1.10]. + """ + if self.supercell_settings is None: + self.supercell_settings = field(default_factory=lambda: {"min_length": 15}) + jobs = [] # initializing empty job list + outputs = [] + + relaxed = self.bulk_relax_maker.make(structure) + jobs.append(relaxed) + structure = relaxed.output.structure + + supercell_matrix_job = reduce_supercell_size_job( + structure=structure, + min_length=self.supercell_settings.get("min_length", 12), + max_length=self.supercell_settings.get("max_length", 25), + fallback_min_length=self.supercell_settings.get("fallback_min_length", 10), + max_atoms=self.supercell_settings.get("max_atoms", 500), + min_atoms=self.supercell_settings.get("min_atoms", 50), + step_size=self.supercell_settings.get("step_size", 1.0), + ) + jobs.append(supercell_matrix_job) + + supercell_matrix = supercell_matrix_job.output + + random_rattle_sc = generate_randomized_structures( + structure=structure, + supercell_matrix=supercell_matrix, + distort_type=self.distort_type, + n_structures=self.n_structures, + volume_custom_scale_factors=volume_custom_scale_factors, + volume_scale_factor_range=volume_scale_factor_range, + rattle_std=self.rattle_std, + min_distance=self.min_distance, + angle_percentage_scale=self.angle_percentage_scale, + angle_max_attempts=self.angle_max_attempts, + rattle_type=self.rattle_type, + rattle_seed=self.rattle_seed, + rattle_mc_n_iter=self.rattle_mc_n_iter, + w_angle=self.w_angle, + ) + jobs.append(random_rattle_sc) + # perform the phonon displaced calculations for randomized displaced structures. + # The original structure is only needed to keep track of initial structure. + vasp_random_sc_displacement_calcs = run_phonon_displacements( + displacements=random_rattle_sc.output, # pylint: disable=E1101 + structure=structure, + supercell_matrix=None, + phonon_maker=self.phonon_displacement_maker, + ) + + jobs.append(vasp_random_sc_displacement_calcs) + outputs.append(vasp_random_sc_displacement_calcs.output["dirs"]) + + if self.uc is True: + random_rattle = generate_randomized_structures( + structure=structure, + supercell_matrix=((1, 0, 0), (0, 1, 0), (0, 0, 1)), + distort_type=self.distort_type, + n_structures=self.n_structures, + volume_custom_scale_factors=volume_custom_scale_factors, + volume_scale_factor_range=volume_scale_factor_range, + rattle_std=self.rattle_std, + min_distance=self.min_distance, + angle_percentage_scale=self.angle_percentage_scale, + angle_max_attempts=self.angle_max_attempts, + rattle_type=self.rattle_type, + rattle_seed=self.rattle_seed, + rattle_mc_n_iter=self.rattle_mc_n_iter, + w_angle=self.w_angle, + ) + jobs.append(random_rattle) + vasp_random_displacement_calcs = run_phonon_displacements( + displacements=random_rattle.output, # pylint: disable=E1101 + structure=structure, + supercell_matrix=None, + phonon_maker=self.phonon_displacement_maker, + ) + + jobs.append(vasp_random_displacement_calcs) + outputs.append(vasp_random_displacement_calcs.output["dirs"]) + + # create a flow including all jobs + return Flow(jobs=jobs, output=outputs, name=self.name) + + @dataclass class MLPhononMaker(FFPhononMaker): """ @@ -516,210 +720,6 @@ def make_from_ml_model( return Response(replace=flow, output=flow.output) -@dataclass -class RandomStructuresDataGenerator(Maker): - """ - Maker to generate DFT labelled training data for ML potential fitting based on random atomic displacements. - - This Maker performs the two following steps: - 1. Generates supercells from the provided structure and randomly displaces the atomic positions using ase rattle. - (randomized unit cells can be generated additionally). - 2. Performs the static DFT (VASP) calculations on the randomized cells. - - Parameters - ---------- - name : str - Name of the flows produced by this maker. - phonon_displacement_maker : .BaseVaspMaker or None - Maker used to compute the forces for a supercell. - code: str - determines the dft code. currently only vasp is implemented. - This keyword might enable the implementation of other codes - in the future - n_structures : int. - Total number of distorted structures to be generated. - Must be provided if distorting volume without specifying a range, or if distorting angles. - Default=10. - uc: bool. - If True, will use the unit cells of initial randomly displaced - structures and add phonon static computation jobs to the flow - distort_type : int. - 0- volume distortion, 1- angle distortion, 2- volume and angle distortion. Default=0. - min_distance: float - Minimum separation allowed between any two atoms. - Default= 1.5A. - angle_percentage_scale: float - Angle scaling factor. - Default= 10 will randomly distort angles by +-10% of original value. - angle_max_attempts: int. - Maximum number of attempts to distort structure before aborting. - Default=1000. - w_angle: list[float] - List of angle indices to be changed i.e. 0=alpha, 1=beta, 2=gamma. - Default= [0, 1, 2]. - rattle_type: int. - 0- standard rattling, 1- Monte-Carlo rattling. Default=0. - rattle_std: float. - Rattle amplitude (standard deviation in normal distribution). - Default=0.01. - Note that for MC rattling, displacements generated will roughly be - rattle_mc_n_iter**0.5 * rattle_std for small values of n_iter. - rattle_seed: int. - Seed for setting up NumPy random state from which random numbers are generated. - Default=42. - rattle_mc_n_iter: int. - Number of Monte Carlo iterations. - Larger number of iterations will generate larger displacements. - Default=10. - supercell_settings: dict - settings for supercells - """ - - name: str = "RandomStruturesDataGeneratorForML" - phonon_displacement_maker: BaseVaspMaker | None = field( - default_factory=TightDFTStaticMaker - ) - bulk_relax_maker: BaseVaspMaker = field( - default_factory=lambda: TightRelaxMaker( - run_vasp_kwargs={"handlers": {}}, - input_set_generator=TightRelaxSetGenerator( - user_incar_settings={ - "ISPIN": 1, - "LAECHG": False, - "ISYM": 0, # to be changed - "ISMEAR": 0, - "SIGMA": 0.05, # to be changed back - "LCHARG": False, # Do not write the CHGCAR file - "LWAVE": False, # Do not write the WAVECAR file - "LVTOT": False, # Do not write LOCPOT file - "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR - "LOPTICS": False, # No PCDAT file - # to be removed - "NPAR": 4, - } - ), - ) - ) - code: str = "vasp" - uc: bool = False - distort_type: int = 0 - n_structures: int = 10 - min_distance: float = 1.5 - angle_percentage_scale: float = 10 - angle_max_attempts: int = 1000 - rattle_type: int = 0 - rattle_std: float = 0.01 - rattle_seed: int = 42 - rattle_mc_n_iter: int = 10 - w_angle: list[float] | None = None - supercell_settings: dict | None = field(default_factory=lambda: {"min_length": 15}) - - def make( - self, - structure: Structure, - mp_id: str, - volume_custom_scale_factors: list[float] | None = None, - volume_scale_factor_range: list[float] | None = None, - ): - """ - Make a flow to generate rattled structures reference DFT data. - - Parameters - ---------- - structure : - Pymatgen structures drawn from the Materials Project. - mp_id: str - Materials Project IDs - volume_scale_factor_range : list[float] - [min, max] of volume scale factors. - e.g. [0.90, 1.10] will distort volume +-10%. - volume_custom_scale_factors : list[float] - Specify explicit scale factors (if range is not specified). - If None, will default to [0.90, 0.95, 0.98, 0.99, 1.01, 1.02, 1.05, 1.10]. - """ - if self.supercell_settings is None: - self.supercell_settings = field(default_factory=lambda: {"min_length": 15}) - jobs = [] # initializing empty job list - outputs = [] - - relaxed = self.bulk_relax_maker.make(structure) - jobs.append(relaxed) - structure = relaxed.output.structure - - supercell_matrix_job = reduce_supercell_size_job( - structure=structure, - min_length=self.supercell_settings.get("min_length", 12), - max_length=self.supercell_settings.get("max_length", 25), - fallback_min_length=self.supercell_settings.get("fallback_min_length", 10), - max_atoms=self.supercell_settings.get("max_atoms", 500), - min_atoms=self.supercell_settings.get("min_atoms", 50), - step_size=self.supercell_settings.get("step_size", 1.0), - ) - jobs.append(supercell_matrix_job) - - supercell_matrix = supercell_matrix_job.output - - random_rattle_sc = generate_randomized_structures( - structure=structure, - supercell_matrix=supercell_matrix, - distort_type=self.distort_type, - n_structures=self.n_structures, - volume_custom_scale_factors=volume_custom_scale_factors, - volume_scale_factor_range=volume_scale_factor_range, - rattle_std=self.rattle_std, - min_distance=self.min_distance, - angle_percentage_scale=self.angle_percentage_scale, - angle_max_attempts=self.angle_max_attempts, - rattle_type=self.rattle_type, - rattle_seed=self.rattle_seed, - rattle_mc_n_iter=self.rattle_mc_n_iter, - w_angle=self.w_angle, - ) - jobs.append(random_rattle_sc) - # perform the phonon displaced calculations for randomized displaced structures. - # The original structure is only needed to keep track of initial structure. - vasp_random_sc_displacement_calcs = run_phonon_displacements( - displacements=random_rattle_sc.output, # pylint: disable=E1101 - structure=structure, - supercell_matrix=None, - phonon_maker=self.phonon_displacement_maker, - ) - - jobs.append(vasp_random_sc_displacement_calcs) - outputs.append(vasp_random_sc_displacement_calcs.output["dirs"]) - - if self.uc is True: - random_rattle = generate_randomized_structures( - structure=structure, - supercell_matrix=((1, 0, 0), (0, 1, 0), (0, 0, 1)), - distort_type=self.distort_type, - n_structures=self.n_structures, - volume_custom_scale_factors=volume_custom_scale_factors, - volume_scale_factor_range=volume_scale_factor_range, - rattle_std=self.rattle_std, - min_distance=self.min_distance, - angle_percentage_scale=self.angle_percentage_scale, - angle_max_attempts=self.angle_max_attempts, - rattle_type=self.rattle_type, - rattle_seed=self.rattle_seed, - rattle_mc_n_iter=self.rattle_mc_n_iter, - w_angle=self.w_angle, - ) - jobs.append(random_rattle) - vasp_random_displacement_calcs = run_phonon_displacements( - displacements=random_rattle.output, # pylint: disable=E1101 - structure=structure, - supercell_matrix=None, - phonon_maker=self.phonon_displacement_maker, - ) - - jobs.append(vasp_random_displacement_calcs) - outputs.append(vasp_random_displacement_calcs.output["dirs"]) - - # create a flow including all jobs - return Flow(jobs=jobs, output=outputs, name=self.name) - - @dataclass class IsoAtomStaticMaker(StaticMaker): """ From b570a5d8e89bd5e7c25fcfd6fec8654862665749 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Fri, 18 Oct 2024 16:33:42 +0200 Subject: [PATCH 085/112] fix rmse sorting --- autoplex/benchmark/phonons/utils.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/autoplex/benchmark/phonons/utils.py b/autoplex/benchmark/phonons/utils.py index 217ca7a4..8b531f47 100644 --- a/autoplex/benchmark/phonons/utils.py +++ b/autoplex/benchmark/phonons/utils.py @@ -118,12 +118,12 @@ def get_rmse( float or list[float] root mean squared error between DFT and ML phonon band-structure """ - diff = np.sort(ml_bs.bands) - np.sort(dft_bs.bands) + diff = np.sort(ml_bs.bands, axis=0) - np.sort(dft_bs.bands, axis=0) rmse = np.sqrt(np.mean(diff**2)) if q_dependent_rmse: - diff_here = np.transpose(ml_bs.bands - dft_bs.bands) + diff_here = np.transpose(diff) rmse = [np.sqrt(np.mean(diff_here[i] ** 2)) for i in range(len(diff_here))] return rmse From b2ea3f85ca69621296115438e8c6edf82fea4034 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Fri, 18 Oct 2024 17:43:51 +0200 Subject: [PATCH 086/112] make VASP settings more user accessible --- autoplex/auto/phonons/flows.py | 40 ++++++++++++-- autoplex/auto/phonons/jobs.py | 96 +++++++++++++++++++++++++++++++++- autoplex/data/phonons/flows.py | 44 +++++++++------- 3 files changed, 158 insertions(+), 22 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index b1862076..145bce91 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -16,6 +16,7 @@ from atomate2.common.schemas.phonons import PhononBSDOSDoc from atomate2.vasp.jobs.base import BaseVaspMaker + from atomate2.vasp.sets.base import VaspInputGenerator from pymatgen.core.structure import Structure from jobflow import Flow, Maker @@ -42,8 +43,9 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): """ Maker to construct a DFT (VASP) based dataset, composed of the following two configuration types. - 1) single atom displaced supercells (based on the atomate2 PhononMaker subroutines) - 2) supercells with randomly displaced atoms (based on the ase rattled function). + (1) single atom displaced supercells (based on the atomate2 PhononMaker subroutines) + (2) supercells with randomly displaced atoms (based on the ase rattled function). + Machine-learned interatomic potential(s) are then fitted on the dataset, followed by benchmarking the resulting potential(s) to DFT (VASP) level using the provided benchmark structure(s) and comparing the respective DFT and MLIP-based Phonon calculations. @@ -64,6 +66,14 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): The total number of randomly displaced structures to be generated. phonon_displacement_maker: BaseVaspMaker Maker used to compute the forces for a supercell. + phonon_bulk_relax_maker: BaseVaspMaker + Maker used for the bulk relax unit cell calculation. + rattled_bulk_relax_maker: BaseVaspMaker + Maker used for the bulk relax unit cell calculation. + phonon_static_energy_maker: BaseVaspMaker + Maker used for the static energy unit cell calculation. + isolated_atom_input_set_generator: VaspInputGenerator + VASP input set for the isolated atom calculation. n_structures : int. Total number of distorted structures to be generated. Must be provided if distorting volume without specifying a range, or if distorting angles. @@ -133,6 +143,10 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): add_dft_random_struct: bool = True add_rss_struct: bool = False phonon_displacement_maker: BaseVaspMaker = None + phonon_bulk_relax_maker: BaseVaspMaker = None + phonon_static_energy_maker: BaseVaspMaker = None + rattled_bulk_relax_maker: BaseVaspMaker = None + isolated_atom_input_set_generator: VaspInputGenerator = None n_structures: int = 10 displacements: list[float] = field(default_factory=lambda: [0.01]) symprec: float = 1e-4 @@ -235,6 +249,7 @@ def make( structure=structure, mp_id=mp_id, phonon_displacement_maker=self.phonon_displacement_maker, + rattled_bulk_relax_maker=self.rattled_bulk_relax_maker, n_structures=self.n_structures, uc=self.uc, volume_custom_scale_factors=self.volume_custom_scale_factors, @@ -258,6 +273,8 @@ def make( structure=structure, displacements=self.displacements, symprec=self.symprec, + phonon_bulk_relax_maker=self.phonon_bulk_relax_maker, + phonon_static_energy_maker=self.phonon_static_energy_maker, phonon_displacement_maker=self.phonon_displacement_maker, supercell_settings=self.supercell_settings, ) @@ -277,7 +294,7 @@ def make( if self.add_rss_struct: raise NotImplementedError - isoatoms = get_iso_atom(structure_list) + isoatoms = get_iso_atom(structure_list, self.isolated_atom_input_set_generator) flows.append(isoatoms) if pre_xyz_files is None: @@ -319,6 +336,8 @@ def make( add_dft_phonon_struct=self.add_dft_phonon_struct, fit_input=fit_input, symprec=self.symprec, + phonon_bulk_relax_maker=self.phonon_bulk_relax_maker, + phonon_static_energy_maker=self.phonon_static_energy_maker, phonon_displacement_maker=self.phonon_displacement_maker, dft_references=dft_references, supercell_settings=self.supercell_settings, @@ -390,6 +409,8 @@ def make( add_dft_phonon_struct=self.add_dft_phonon_struct, fit_input=fit_input, symprec=self.symprec, + phonon_bulk_relax_maker=self.phonon_bulk_relax_maker, + phonon_static_energy_maker=self.phonon_static_energy_maker, phonon_displacement_maker=self.phonon_displacement_maker, dft_references=dft_references, supercell_settings=self.supercell_settings, @@ -417,6 +438,8 @@ def add_dft_phonons( structure: Structure, displacements: list[float], symprec: float, + phonon_bulk_relax_maker: BaseVaspMaker, + phonon_static_energy_maker: BaseVaspMaker, phonon_displacement_maker: BaseVaspMaker, supercell_settings: dict, ): @@ -435,6 +458,11 @@ def add_dft_phonons( and to handle all symmetry-related tasks in phonopy phonon_displacement_maker: BaseVaspMaker Maker used to compute the forces for a supercell. + phonon_bulk_relax_maker: BaseVaspMaker + Maker used for the bulk relax unit cell calculation. + phonon_static_energy_maker: BaseVaspMaker + Maker used for the static energy unit cell calculation. + supercell_settings: dict supercell settings @@ -443,6 +471,8 @@ def add_dft_phonons( structure=structure, displacements=displacements, symprec=symprec, + phonon_bulk_relax_maker=phonon_bulk_relax_maker, + phonon_static_energy_maker=phonon_static_energy_maker, phonon_displacement_maker=phonon_displacement_maker, supercell_settings=supercell_settings, ) @@ -454,6 +484,7 @@ def add_dft_phonons( def add_dft_random( structure: Structure, mp_id: str, + rattled_bulk_relax_maker: BaseVaspMaker, phonon_displacement_maker: BaseVaspMaker, uc: bool = False, volume_custom_scale_factors: list[float] | None = None, @@ -480,6 +511,8 @@ def add_dft_random( materials project id phonon_displacement_maker: BaseVaspMaker Maker used to compute the forces for a supercell. + rattled_bulk_relax_maker: BaseVaspMaker + Maker used for the bulk relax unit cell calculation. uc: bool. If True, will generate randomly distorted structures (unitcells) and add static computation jobs to the flow. @@ -527,6 +560,7 @@ def add_dft_random( additonal_dft_random = dft_random_gen_data( structure=structure, mp_id=mp_id, + rattled_bulk_relax_maker=rattled_bulk_relax_maker, phonon_displacement_maker=phonon_displacement_maker, n_structures=n_structures, uc=uc, diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 79d579e6..fb92bed3 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -13,8 +13,13 @@ from collections.abc import Iterable from atomate2.vasp.jobs.base import BaseVaspMaker + from atomate2.vasp.sets.base import VaspInputGenerator from pymatgen.core.structure import Structure +from atomate2.vasp.flows.core import DoubleRelaxMaker +from atomate2.vasp.jobs.core import StaticMaker, TightRelaxMaker +from atomate2.vasp.sets.core import StaticSetGenerator, TightRelaxSetGenerator + from autoplex.benchmark.phonons.flows import PhononBenchmarkMaker from autoplex.data.phonons.flows import ( DFTPhononMaker, @@ -37,6 +42,8 @@ def complete_benchmark( # this function was put here to prevent circular import add_dft_phonon_struct: bool, fit_input, symprec, + phonon_bulk_relax_maker: BaseVaspMaker, + phonon_static_energy_maker: BaseVaspMaker, phonon_displacement_maker: BaseVaspMaker, atomwise_regularization_parameter: float, dft_references=None, @@ -83,6 +90,10 @@ def complete_benchmark( # this function was put here to prevent circular import reduction of symmetry to find the primitive/conventional cell (use_primitive_standard_structure, use_conventional_standard_structure) and to handle all symmetry-related tasks in phonopy. + phonon_bulk_relax_maker: BaseVaspMaker + Maker used for the bulk relax unit cell calculation. + phonon_static_energy_maker: BaseVaspMaker + Maker used for the static energy unit cell calculation. phonon_displacement_maker: BaseVaspMaker Maker used to compute the forces for a supercell. dft_references: @@ -153,6 +164,8 @@ def complete_benchmark( # this function was put here to prevent circular import structure=benchmark_structure, displacements=[displacement], symprec=symprec, + phonon_bulk_relax_maker=phonon_bulk_relax_maker, + phonon_static_energy_maker=phonon_static_energy_maker, phonon_displacement_maker=phonon_displacement_maker, supercell_settings=supercell_settings, ) @@ -282,6 +295,8 @@ def dft_phonopy_gen_data( structure: Structure, displacements, symprec, + phonon_bulk_relax_maker, + phonon_static_energy_maker, phonon_displacement_maker, supercell_settings, ): @@ -294,6 +309,10 @@ def dft_phonopy_gen_data( pymatgen Structure object. phonon_displacement_maker : .BaseVaspMaker or None Maker used to compute the forces for a supercell. + phonon_bulk_relax_maker: BaseVaspMaker + Maker used for the bulk relax unit cell calculation. + phonon_static_energy_maker: BaseVaspMaker + Maker used for the static energy unit cell calculation. displacements: list[float] list of phonon displacement. symprec : float @@ -311,10 +330,56 @@ def dft_phonopy_gen_data( if phonon_displacement_maker is None: phonon_displacement_maker = TightDFTStaticMaker(name="dft phonon static") + if phonon_bulk_relax_maker is None: + phonon_bulk_relax_maker = DoubleRelaxMaker.from_relax_maker( + TightRelaxMaker( + run_vasp_kwargs={"handlers": {}}, + input_set_generator=TightRelaxSetGenerator( + user_incar_settings={ + "ISPIN": 1, + "LAECHG": False, + "ISMEAR": 0, + "ENCUT": 700, + "ISYM": 0, + "SIGMA": 0.05, + "LCHARG": False, # Do not write the CHGCAR file + "LWAVE": False, # Do not write the WAVECAR file + "LVTOT": False, # Do not write LOCPOT file + "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LOPTICS": False, # No PCDAT file + # to be removed + "NPAR": 4, + } + ), + ) + ) + + if phonon_static_energy_maker is None: + phonon_static_energy_maker = StaticMaker( + input_set_generator=StaticSetGenerator( + auto_ispin=False, + user_incar_settings={ + "ISPIN": 1, + "LAECHG": False, + "ISMEAR": 0, + "ENCUT": 700, + "SIGMA": 0.05, + "LCHARG": False, # Do not write the CHGCAR file + "LWAVE": False, # Do not write the WAVECAR file + "LVTOT": False, # Do not write LOCPOT file + "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LOPTICS": False, # No PCDAT file + # to be removed + "NPAR": 4, + }, + ) + ) for displacement in displacements: dft_phonons = DFTPhononMaker( symprec=symprec, + static_energy_maker=phonon_static_energy_maker, + bulk_relax_maker=phonon_bulk_relax_maker, phonon_displacement_maker=phonon_displacement_maker, born_maker=None, displacement=displacement, @@ -337,6 +402,7 @@ def dft_phonopy_gen_data( def dft_random_gen_data( structure: Structure, mp_id, + rattled_bulk_relax_maker, phonon_displacement_maker, uc: bool = False, volume_custom_scale_factors: list[float] | None = None, @@ -362,6 +428,8 @@ def dft_random_gen_data( pymatgen Structure object phonon_displacement_maker : .BaseVaspMaker or None Maker used to compute the forces for a supercell. + rattled_bulk_relax_maker: BaseVaspMaker + Maker used for the bulk relax unit cell calculation. mp_id: materials project id uc: bool. @@ -414,11 +482,32 @@ def dft_random_gen_data( if phonon_displacement_maker is None: phonon_displacement_maker = TightDFTStaticMaker(name="dft rattle static") + if rattled_bulk_relax_maker is None: + rattled_bulk_relax_maker = TightRelaxMaker( + run_vasp_kwargs={"handlers": {}}, + input_set_generator=TightRelaxSetGenerator( + user_incar_settings={ + "ISPIN": 1, + "LAECHG": False, + "ISYM": 0, # to be changed + "ISMEAR": 0, + "SIGMA": 0.05, # to be changed back + "LCHARG": False, # Do not write the CHGCAR file + "LWAVE": False, # Do not write the WAVECAR file + "LVTOT": False, # Do not write LOCPOT file + "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LOPTICS": False, # No PCDAT file + # to be removed + "NPAR": 4, + } + ), + ) # TODO: decide if we should remove the additional response here as well # looks like only the output is changing random_datagen = RandomStructuresDataGenerator( name="RandomDataGen", + bulk_relax_maker=rattled_bulk_relax_maker, phonon_displacement_maker=phonon_displacement_maker, n_structures=n_structures, uc=uc, @@ -445,7 +534,10 @@ def dft_random_gen_data( @job -def get_iso_atom(structure_list: list[Structure]): +def get_iso_atom( + structure_list: list[Structure], + isolated_atom_input_set_generator: VaspInputGenerator, +): """ Job to collect all atomic species of the structures and starting VASP calculation of isolated atoms. @@ -453,6 +545,8 @@ def get_iso_atom(structure_list: list[Structure]): ---------- structure_list: list[Structure] list of pymatgen Structure objects + isolated_atom_input_set_generator: VaspInputGenerator + VASP input set for the isolated atom calculation. """ jobs = [] iso_atoms_dict = {} diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index b04a596f..762ff1df 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -782,7 +782,11 @@ class IsoAtomMaker(Maker): name: str = "IsolatedAtomEnergyMaker" - def make(self, all_species: list[Species]): + def make( + self, + all_species: list[Species], + isolated_atom_input_set_generator: VaspInputGenerator = None, + ): """ Make a flow to calculate the isolated atom's energy. @@ -790,33 +794,37 @@ def make(self, all_species: list[Species]): ---------- all_species : List of Species list of pymatgen specie object. + isolated_atom_input_set_generator: VaspInputGenerator + VASP input set for the isolated atom calculation. """ jobs = [] isoatoms_energy = [] isoatoms_dirs = [] + if isolated_atom_input_set_generator is None: + isolated_atom_input_set_generator = StaticSetGenerator( + user_kpoints_settings={"grid_density": 1}, + user_incar_settings={ + "ISPIN": 1, + "LAECHG": False, + "ISMEAR": 0, + "LCHARG": False, # Do not write the CHGCAR file + "LWAVE": False, # Do not write the WAVECAR file + "LVTOT": False, # Do not write LOCPOT file + "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LOPTICS": False, # No PCDAT file + # to be removed + "NPAR": 4, + # TODO: locpot, chgcar, chg can be deactivated! + # TODO: why don't we use the IsoAtomMaker and adapt it? + }, + ) for species in all_species: site = Site(species=species, coords=[0, 0, 0]) mol = Molecule.from_sites([site]) iso_atom = mol.get_boxed_structure(a=20, b=20, c=20) isoatom_calcs = IsoAtomStaticMaker( name=str(species) + "-statisoatom", - input_set_generator=StaticSetGenerator( - user_kpoints_settings={"grid_density": 1}, - user_incar_settings={ - "ISPIN": 1, - "LAECHG": False, - "ISMEAR": 0, - "LCHARG": False, # Do not write the CHGCAR file - "LWAVE": False, # Do not write the WAVECAR file - "LVTOT": False, # Do not write LOCPOT file - "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR - "LOPTICS": False, # No PCDAT file - # to be removed - "NPAR": 4, - # TODO: locpot, chgcar, chg can be deactivated! - # TODO: why don't we use the IsoAtomMaker and adapt it? - }, - ), + input_set_generator=isolated_atom_input_set_generator, # we should likely remove all handlers here as well # large sigma handler is especially problematic run_vasp_kwargs={"handlers": ()}, From 565365850de569e4c4b5239f91fd5fbd7cd3233a Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Fri, 18 Oct 2024 19:59:35 +0200 Subject: [PATCH 087/112] added unit test for RMSE --- tests/benchmark/test_benchmark_flows.py | 6 ++--- tests/benchmark/test_benchmark_utils.py | 24 +++++++++++++++++++ .../benchmark/PhononBSDOSMLDoc_LiCl.json | 1 + 3 files changed, 28 insertions(+), 3 deletions(-) create mode 100644 tests/benchmark/test_benchmark_utils.py create mode 100644 tests/test_data/benchmark/PhononBSDOSMLDoc_LiCl.json diff --git a/tests/benchmark/test_benchmark_flows.py b/tests/benchmark/test_benchmark_flows.py index 53eba464..473ec813 100644 --- a/tests/benchmark/test_benchmark_flows.py +++ b/tests/benchmark/test_benchmark_flows.py @@ -14,8 +14,9 @@ def test_benchmark(test_dir, clean_dir): # test with two different band-structures dft_data = loadfn(test_dir / "benchmark" / "PhononBSDOSDoc_LiCl.json") + ml_data = loadfn(test_dir / "benchmark" / "PhononBSDOSMLDoc_LiCl.json") dft_doc: PhononBSDOSDoc = dft_data["output"] - ml_doc: PhononBSDOSDoc = dft_data["output"] # TODO put ML PhononBSDOSDoc + ml_doc: PhononBSDOSDoc = ml_data["output"] parent_dir = os.getcwd() @@ -34,8 +35,7 @@ def test_benchmark(test_dir, clean_dir): responses = run_locally(benchmark_flow, create_folders=False, ensure_success=True) - assert responses[benchmark_flow.output.uuid][1].output["benchmark_phonon_rmse"] == pytest.approx(0.0) - # 0.5716963823412201, abs=0.02 + assert responses[benchmark_flow.output.uuid][1].output["benchmark_phonon_rmse"] == pytest.approx(0.03660647131610) # get list of generated plot files test_files_dir = Path(test_dir / "benchmark").resolve() diff --git a/tests/benchmark/test_benchmark_utils.py b/tests/benchmark/test_benchmark_utils.py new file mode 100644 index 00000000..e4055623 --- /dev/null +++ b/tests/benchmark/test_benchmark_utils.py @@ -0,0 +1,24 @@ +from __future__ import annotations + +from autoplex.benchmark.phonons.utils import get_rmse + + +def test_rmse(test_dir, clean_dir): + import os + from monty.serialization import loadfn + from atomate2.common.schemas.phonons import PhononBSDOSDoc + + # test with two different band-structures + + dft_data = loadfn(test_dir / "benchmark" / "PhononBSDOSDoc_LiCl.json") + ml_data = loadfn(test_dir / "benchmark" / "PhononBSDOSMLDoc_LiCl.json") + dft_doc: PhononBSDOSDoc = dft_data["output"] + ml_doc: PhononBSDOSDoc = ml_data["output"] + + os.chdir(test_dir / "benchmark") + + rmse = get_rmse(ml_bs=ml_doc.phonon_bandstructure, dft_bs=dft_doc.phonon_bandstructure) + rmse_qdep = get_rmse(ml_bs=ml_doc.phonon_bandstructure, dft_bs=dft_doc.phonon_bandstructure, q_dependent_rmse=True) + + assert rmse == 0.03660647131610206 + assert rmse_qdep == [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.13269434916297632, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0007225808988239363, 0.00010933297466911876, 0.0, 0.12758325927705785, 0.0, 0.0, 0.0, 0.0, 0.0001914552972845819, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.22679495621352924, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0002486521945210996, 0.0, 0.0, 0.0, 0.0, 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-5.0910921569037845e-19], [-2.645774545952775e-19, -5.0910921569037845e-19, 0.01102735956822329]], [[0.003582835396175367, -6.740806151430525e-19, -5.22786225318103e-20], [-6.740806151430525e-19, 0.003582835396175365, -1.708622312565119e-19], [-5.22786225318103e-20, -1.708622312565119e-19, 0.0035828353961753676]]], [[[0.013041092644158994, -1.5066394633946713e-18, -2.2564254991224245e-19], [-1.5066394633946713e-18, 0.013041092644158977, -4.246860065261739e-19], [-2.2564254991224245e-19, -4.246860065261739e-19, 0.013041092644159072]], [[0.005443539484532446, -1.0191500421363742e-18, -2.588030741358917e-19], [-1.0191500421363742e-18, 0.005443539484532439, -4.907018721397357e-20], [-2.588030741358917e-19, -4.907018721397357e-20, 0.00544353948453244]]], [[[0.01903284592280438, -8.398631584432897e-19, -5.584524612292744e-19], [-8.398631584432897e-19, 0.019032845922804367, -3.960309446637422e-19], [-5.584524612292744e-19, -3.960309446637422e-19, 0.019032845922804343]], [[0.009327713454160828, 2.857876615399754e-19, -4.4180836972424125e-19], [2.857876615399754e-19, 0.009327713454160813, 6.19119596125241e-20], [-4.4180836972424125e-19, 6.19119596125241e-20, 0.009327713454160771]]], [[[0.02629156345783971, -1.0261853095667245e-18, -1.208395523561918e-18], [-1.0261853095667245e-18, 0.026291563457839673, -9.334097281107797e-19], [-1.208395523561918e-18, -9.334097281107797e-19, 0.02629156345783948]], [[0.013530014535722019, -9.085453582884455e-19, -9.462755938909411e-19], [-9.085453582884455e-19, 0.013530014535722024, -2.0815075486280967e-19], [-9.462755938909411e-19, -2.0815075486280967e-19, 0.01353001453572199]]], [[[0.03396297760644072, -2.2569394912634547e-18, -7.601943765836142e-19], [-2.2569394912634547e-18, 0.03396297760644069, -1.3353515823963688e-18], [-7.601943765836142e-19, -1.3353515823963688e-18, 0.03396297760644066]], [[0.01782144599716881, 8.61402641603335e-19, -1.5498629900044268e-18], [8.61402641603335e-19, 0.017821445997168797, -3.717769405088813e-19], [-1.5498629900044268e-18, -3.717769405088813e-19, 0.017821445997168808]]], [[[0.04181248661845926, -8.681327261999488e-18, -1.862193526952288e-18], [-8.681327261999488e-18, 0.04181248661845924, -2.316048587481924e-18], [-1.862193526952288e-18, -2.316048587481924e-18, 0.04181248661845931]], [[0.022149626530421268, -3.907464629637758e-19, -1.2065001775418693e-18], [-3.907464629637758e-19, 0.02214962653042128, -4.950226185752706e-19], [-1.2065001775418693e-18, -4.950226185752706e-19, 0.02214962653042125]]]], "temperatures_thermal_displacements": [0, 100, 200, 300, 400]}, "jobdirs": {"displacements_job_dirs": ["sv3015:/home/certural/Calc/block_2023-10-05-12-58-01-910916/launcher_2024-01-08-11-51-49-777569", "sv3014:/home/certural/Calc/block_2023-10-05-12-58-01-910916/launcher_2024-01-08-11-51-44-510483"], "static_run_job_dir": "sv3014:/home/certural/Calc/block_2023-10-05-12-58-01-910916/launcher_2024-01-08-11-49-11-895596", "born_run_job_dir": null, "optimization_run_job_dir": "sv3014:/home/certural/Calc/block_2023-10-05-12-58-01-910916/launcher_2024-01-08-11-47-50-273501"}, "uuids": {"optimization_run_uuid": "92724ab5-bf45-4460-a25f-c7c3fe7a8356", "displacements_uuids": ["a28e4d18-2094-4585-a95f-9cc5d3eb3be4", "0b695025-f65f-4da9-95c4-58fa482529b9"], "static_run_uuid": "e6ae428b-eef8-48eb-96e7-bbd157cde859", "born_run_uuid": null}, "@module": "atomate2.common.schemas.phonons", "@class": "PhononBSDOSDoc", "@version": "0.0.1.post2004+ga2aa5d6"}, "completed_at": "2024-01-08T12:55:20.670785", "metadata": {"fw_id": 20143}, "hosts": ["ba1c528d-b374-4014-a253-a4dd7296d7e0", "629c1031-e6f0-4e84-b60b-bc4596d6f1fb", "5ea19e67-6a47-46b0-9ca1-0f4839aab3b3", "c713cad8-3242-4dae-b98c-fe244bedb5b1", "b0b7f8cf-08ea-4901-ad6a-02cb30caf48f"], "name": "generate_frequencies_eigenvectors"} \ No newline at end of file From 805b8de0b9394ce593ca9fa5ed9f492ba1b2b2c0 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Fri, 18 Oct 2024 20:07:16 +0200 Subject: [PATCH 088/112] small fix for passing inputgen to isoatommaker --- autoplex/auto/phonons/jobs.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index fb92bed3..3f2d75b4 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -554,7 +554,10 @@ def get_iso_atom( {specie for s in structure_list for specie in s.types_of_species} ) - isoatoms = IsoAtomMaker().make(all_species=all_species) + isoatoms = IsoAtomMaker().make( + all_species=all_species, + isolated_atom_input_set_generator=isolated_atom_input_set_generator, + ) jobs.append(isoatoms) for i, species in enumerate(all_species): From 63139bf563fd4e2b2e8eb3d7c0956ffa5d85fd94 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Mon, 21 Oct 2024 12:24:20 +0200 Subject: [PATCH 089/112] expose IsoAtomStaticMaker --- autoplex/auto/phonons/flows.py | 11 ++++++----- autoplex/auto/phonons/jobs.py | 11 ++++++----- autoplex/data/phonons/flows.py | 25 ++++++++++++++----------- 3 files changed, 26 insertions(+), 21 deletions(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index 145bce91..c5cf1559 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -16,9 +16,10 @@ from atomate2.common.schemas.phonons import PhononBSDOSDoc from atomate2.vasp.jobs.base import BaseVaspMaker - from atomate2.vasp.sets.base import VaspInputGenerator from pymatgen.core.structure import Structure + from autoplex.data.phonons.flows import IsoAtomStaticMaker + from jobflow import Flow, Maker from autoplex.auto.phonons.jobs import ( @@ -72,8 +73,8 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): Maker used for the bulk relax unit cell calculation. phonon_static_energy_maker: BaseVaspMaker Maker used for the static energy unit cell calculation. - isolated_atom_input_set_generator: VaspInputGenerator - VASP input set for the isolated atom calculation. + isolated_atom_maker: IsoAtomStaticMaker + VASP maker for the isolated atom calculation. n_structures : int. Total number of distorted structures to be generated. Must be provided if distorting volume without specifying a range, or if distorting angles. @@ -146,7 +147,7 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): phonon_bulk_relax_maker: BaseVaspMaker = None phonon_static_energy_maker: BaseVaspMaker = None rattled_bulk_relax_maker: BaseVaspMaker = None - isolated_atom_input_set_generator: VaspInputGenerator = None + isolated_atom_maker: IsoAtomStaticMaker | None = None n_structures: int = 10 displacements: list[float] = field(default_factory=lambda: [0.01]) symprec: float = 1e-4 @@ -294,7 +295,7 @@ def make( if self.add_rss_struct: raise NotImplementedError - isoatoms = get_iso_atom(structure_list, self.isolated_atom_input_set_generator) + isoatoms = get_iso_atom(structure_list, self.isolated_atom_maker) flows.append(isoatoms) if pre_xyz_files is None: diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 3f2d75b4..b8d78434 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -13,9 +13,10 @@ from collections.abc import Iterable from atomate2.vasp.jobs.base import BaseVaspMaker - from atomate2.vasp.sets.base import VaspInputGenerator from pymatgen.core.structure import Structure + from autoplex.data.phonons.flows import IsoAtomStaticMaker + from atomate2.vasp.flows.core import DoubleRelaxMaker from atomate2.vasp.jobs.core import StaticMaker, TightRelaxMaker from atomate2.vasp.sets.core import StaticSetGenerator, TightRelaxSetGenerator @@ -536,7 +537,7 @@ def dft_random_gen_data( @job def get_iso_atom( structure_list: list[Structure], - isolated_atom_input_set_generator: VaspInputGenerator, + isolated_atom_maker: IsoAtomStaticMaker, ): """ Job to collect all atomic species of the structures and starting VASP calculation of isolated atoms. @@ -545,8 +546,8 @@ def get_iso_atom( ---------- structure_list: list[Structure] list of pymatgen Structure objects - isolated_atom_input_set_generator: VaspInputGenerator - VASP input set for the isolated atom calculation. + isolated_atom_maker: IsoAtomStaticMaker + VASP maker for the isolated atom calculation. """ jobs = [] iso_atoms_dict = {} @@ -556,7 +557,7 @@ def get_iso_atom( isoatoms = IsoAtomMaker().make( all_species=all_species, - isolated_atom_input_set_generator=isolated_atom_input_set_generator, + isolated_atom_maker=isolated_atom_maker, ) jobs.append(isoatoms) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index 762ff1df..1e24aa49 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -785,7 +785,7 @@ class IsoAtomMaker(Maker): def make( self, all_species: list[Species], - isolated_atom_input_set_generator: VaspInputGenerator = None, + isolated_atom_maker: IsoAtomStaticMaker = None, ): """ Make a flow to calculate the isolated atom's energy. @@ -794,14 +794,14 @@ def make( ---------- all_species : List of Species list of pymatgen specie object. - isolated_atom_input_set_generator: VaspInputGenerator + isolated_atom_maker: IsoAtomMaker VASP input set for the isolated atom calculation. """ jobs = [] isoatoms_energy = [] isoatoms_dirs = [] - if isolated_atom_input_set_generator is None: - isolated_atom_input_set_generator = StaticSetGenerator( + if isolated_atom_maker is None: + isolated_atom_static_input_set = StaticSetGenerator( user_kpoints_settings={"grid_density": 1}, user_incar_settings={ "ISPIN": 1, @@ -818,17 +818,20 @@ def make( # TODO: why don't we use the IsoAtomMaker and adapt it? }, ) + isolated_atom_maker = StaticMaker( + input_set_generator=isolated_atom_static_input_set + ) for species in all_species: site = Site(species=species, coords=[0, 0, 0]) mol = Molecule.from_sites([site]) iso_atom = mol.get_boxed_structure(a=20, b=20, c=20) - isoatom_calcs = IsoAtomStaticMaker( - name=str(species) + "-statisoatom", - input_set_generator=isolated_atom_input_set_generator, - # we should likely remove all handlers here as well - # large sigma handler is especially problematic - run_vasp_kwargs={"handlers": ()}, - ).make(iso_atom) + isolated_atom_maker.update_kwargs( + { + "name": f"{species}-stat_iso_atom", + "run_vasp_kwargs": {"handlers": ()}, + } + ) + isoatom_calcs = isolated_atom_maker.make(iso_atom) jobs.append(isoatom_calcs) isoatoms_energy.append(isoatom_calcs.output.output.energy_per_atom) From ef49ed90b5e738b31397cf14f3041ac8d0e356b3 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Mon, 21 Oct 2024 12:35:54 +0200 Subject: [PATCH 090/112] expose IsoAtomStaticMaker --- autoplex/data/phonons/flows.py | 10 +++------- 1 file changed, 3 insertions(+), 7 deletions(-) diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index 1e24aa49..d1a43730 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -819,18 +819,14 @@ def make( }, ) isolated_atom_maker = StaticMaker( - input_set_generator=isolated_atom_static_input_set + input_set_generator=isolated_atom_static_input_set, name="stat_iso_atom" ) for species in all_species: site = Site(species=species, coords=[0, 0, 0]) mol = Molecule.from_sites([site]) iso_atom = mol.get_boxed_structure(a=20, b=20, c=20) - isolated_atom_maker.update_kwargs( - { - "name": f"{species}-stat_iso_atom", - "run_vasp_kwargs": {"handlers": ()}, - } - ) + isolated_atom_maker.name = f"{species}-stat_iso_atom" + isolated_atom_maker.run_vasp_kwargs = {"handlers": ()} isoatom_calcs = isolated_atom_maker.make(iso_atom) jobs.append(isoatom_calcs) From ed2dc764a0e0461b4db63a5eb3cf08a08408f979 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Mon, 21 Oct 2024 12:42:48 +0200 Subject: [PATCH 091/112] adjust unit tests to reameing iso_atom job name --- tests/auto/test_auto_flows.py | 16 ++++++++-------- tests/auto/test_auto_jobs.py | 28 ++++++++++++++-------------- tests/data/test_datagen_flows.py | 4 ++-- 3 files changed, 24 insertions(+), 24 deletions(-) diff --git a/tests/auto/test_auto_flows.py b/tests/auto/test_auto_flows.py index f55f4623..70dd7e48 100644 --- a/tests/auto/test_auto_flows.py +++ b/tests/auto/test_auto_flows.py @@ -18,8 +18,8 @@ def ref_paths(): "tight relax 1_test": "dft_ml_data_generation/tight_relax_1/", "tight relax 2_test": "dft_ml_data_generation/tight_relax_2/", "static_test": "dft_ml_data_generation/static/", - "Cl-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", - "Li-statisoatom": "Li_iso_atoms/Li-statisoatom/", + "Cl-stat_iso_atom": "Cl_iso_atoms/Cl-statisoatom/", + "Li-stat_iso_atom": "Li_iso_atoms/Li-statisoatom/", "dft phonon static 1/2_test": "dft_ml_data_generation/phonon_static_1/", "dft phonon static 2/2_test": "dft_ml_data_generation/phonon_static_2/", "dft rattle static 1/12_test": "dft_ml_data_generation/rand_static_1/", @@ -63,8 +63,8 @@ def ref_paths_mpid(): "tight relax 1_mp-22905": "dft_ml_data_generation/tight_relax_1/", "tight relax 2_mp-22905": "dft_ml_data_generation/tight_relax_2/", "static_mp-22905": "dft_ml_data_generation/static/", - "Cl-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", - "Li-statisoatom": "Li_iso_atoms/Li-statisoatom/", + "Cl-stat_iso_atom": "Cl_iso_atoms/Cl-statisoatom/", + "Li-stat_iso_atom": "Li_iso_atoms/Li-statisoatom/", "dft phonon static 1/2_mp-22905": "dft_ml_data_generation/phonon_static_1/", "dft phonon static 2/2_mp-22905": "dft_ml_data_generation/phonon_static_2/", "dft rattle static 1/12_mp-22905": "dft_ml_data_generation/rand_static_1/", @@ -260,8 +260,8 @@ def ref_paths4(): "tight relax 1_test": "dft_ml_data_generation/tight_relax_1/", "tight relax 2_test": "dft_ml_data_generation/tight_relax_2/", "static_test": "dft_ml_data_generation/static/", - "Cl-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", - "Li-statisoatom": "Li_iso_atoms/Li-statisoatom/", + "Cl-stat_iso_atom": "Cl_iso_atoms/Cl-statisoatom/", + "Li-stat_iso_atom": "Li_iso_atoms/Li-statisoatom/", "dft phonon static 1/2_test": "dft_ml_data_generation/phonon_static_1/", "dft phonon static 2/2_test": "dft_ml_data_generation/phonon_static_2/", "dft rattle static 1/4_test": "dft_ml_data_generation/rand_static_1/", @@ -318,8 +318,8 @@ def ref_paths4_mpid(): "tight relax 1_mp-22905": "dft_ml_data_generation/tight_relax_1/", "tight relax 2_mp-22905": "dft_ml_data_generation/tight_relax_2/", "static_mp-22905": "dft_ml_data_generation/static/", - "Cl-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", - "Li-statisoatom": "Li_iso_atoms/Li-statisoatom/", + "Cl-stat_iso_atom": "Cl_iso_atoms/Cl-statisoatom/", + "Li-stat_iso_atom": "Li_iso_atoms/Li-statisoatom/", "dft phonon static 1/2_test": "dft_ml_data_generation/phonon_static_1/", "dft phonon static 2/2_test": "dft_ml_data_generation/phonon_static_2/", "dft phonon static 1/2_test2": "dft_ml_data_generation/phonon_static_1/", diff --git a/tests/auto/test_auto_jobs.py b/tests/auto/test_auto_jobs.py index 2eb62c6a..3f4ca4a0 100644 --- a/tests/auto/test_auto_jobs.py +++ b/tests/auto/test_auto_jobs.py @@ -90,42 +90,42 @@ def test_get_iso_atom(vasp_test_dir, mock_vasp, clean_dir, memory_jobstore): ] ref_paths = { - "Li-statisoatom": "Li_iso_atoms/Li-statisoatom/", - "Cl-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", - "C-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", - "Mo-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", - "K-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", - "Si-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", - "Na-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", + "Li-stat_iso_atom": "Li_iso_atoms/Li-statisoatom/", + "Cl-stat_iso_atom": "Cl_iso_atoms/Cl-statisoatom/", + "C-stat_iso_atom": "Cl_iso_atoms/Cl-statisoatom/", + "Mo-stat_iso_atom": "Cl_iso_atoms/Cl-statisoatom/", + "K-stat_iso_atom": "Cl_iso_atoms/Cl-statisoatom/", + "Si-stat_iso_atom": "Cl_iso_atoms/Cl-statisoatom/", + "Na-stat_iso_atom": "Cl_iso_atoms/Cl-statisoatom/", } # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings fake_run_vasp_kwargs = { - "Li-statisoatom": { + "Li-stat_iso_atom": { "incar_settings": ["NSW"], "check_inputs": ["incar", "kpoints"], }, - "Cl-statisoatom": { + "Cl-stat_iso_atom": { "incar_settings": ["NSW"], "check_inputs": ["incar", "kpoints"], }, - "C-statisoatom": { + "C-stat_iso_atom": { "incar_settings": ["NSW"], "check_inputs": ["incar", "kpoints"], }, - "Mo-statisoatom": { + "Mo-stat_iso_atom": { "incar_settings": ["NSW"], "check_inputs": ["incar", "kpoints"], }, - "K-statisoatom": { + "K-stat_iso_atom": { "incar_settings": ["NSW"], "check_inputs": ["incar", "kpoints"], }, - "Si-statisoatom": { + "Si-stat_iso_atom": { "incar_settings": ["NSW"], "check_inputs": ["incar", "kpoints"], }, - "Na-statisoatom": { + "Na-stat_iso_atom": { "incar_settings": ["NSW"], "check_inputs": ["incar", "kpoints"], }, diff --git a/tests/data/test_datagen_flows.py b/tests/data/test_datagen_flows.py index c260d5d6..b0632427 100644 --- a/tests/data/test_datagen_flows.py +++ b/tests/data/test_datagen_flows.py @@ -293,12 +293,12 @@ def test_iso_atom_maker(mock_vasp, clean_dir): specie = Species("Cl") ref_paths = { - "Cl-statisoatom": "Cl_iso_atoms/Cl-statisoatom/", + "Cl-stat_iso_atom": "Cl_iso_atoms/Cl-statisoatom/", } # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings fake_run_vasp_kwargs = { - "Cl-statisoatom": {"incar_settings": ["NSW", "ISMEAR"]}, + "Cl-stat_iso_atom": {"incar_settings": ["NSW", "ISMEAR"]}, } # automatically use fake VASP and write POTCAR.spec during the test From 8fdc3955b73420d67f9e6a284a092dd8734e5f70 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Mon, 21 Oct 2024 13:52:46 +0200 Subject: [PATCH 092/112] added a unit test to check changing makers --- tests/auto/test_auto_flows.py | 83 +++++++++++++++++++++++++++++++++++ 1 file changed, 83 insertions(+) diff --git a/tests/auto/test_auto_flows.py b/tests/auto/test_auto_flows.py index 70dd7e48..41127553 100644 --- a/tests/auto/test_auto_flows.py +++ b/tests/auto/test_auto_flows.py @@ -1171,6 +1171,89 @@ def test_add_data_workflow_with_same_mpid( for job, uuid in add_data_workflow_with_same_mpid.iterflow(): assert job.name != "tight relax 1_mp-22905" + def test_workflow_with_different_makers( + self, + vasp_test_dir, + mock_vasp, + test_dir, + memory_jobstore, + clean_dir, + fake_run_vasp_kwargs_mpid, + ref_paths_mpid, + ): + from autoplex.data.phonons.flows import IsoAtomStaticMaker + from autoplex.data.phonons.flows import TightDFTStaticMaker + from atomate2.vasp.jobs.core import StaticMaker, TightRelaxMaker + from atomate2.vasp.sets.core import StaticSetGenerator + from jobflow import run_locally + + path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" + structure = Structure.from_file(path_to_struct) + + test_iso_atom_static_input_set = StaticSetGenerator( + user_kpoints_settings={"grid_density": 1}, + user_incar_settings={ + "ISPIN": 2, + }, + ) + test_static_iso_atom_maker = IsoAtomStaticMaker( + name="test_iso_atom_maker", # this will always be overwritten by "{specie}-stat_iso_atom" + input_set_generator=test_iso_atom_static_input_set, + ) + test_phonon_displacement_maker = TightDFTStaticMaker( + name="test_phonon_displacement_maker", + # this will always be overwritten by "generate_phonon_displacements" and "run_phonon_displacements" + input_set_generator=test_iso_atom_static_input_set + ) + test_rattled_bulk_relax_maker = TightRelaxMaker( + name="test_bulk_rattled_maker", + input_set_generator=test_iso_atom_static_input_set, + ) + test_phonon_bulk_relax_maker = TightRelaxMaker( + name="test_bulk_phonon_maker", + input_set_generator=test_iso_atom_static_input_set, + ) + test_phonon_static_energy_maker = StaticMaker( + name="test_static_energy_maker", + input_set_generator=test_iso_atom_static_input_set, + ) + + test_different_makers_wf = CompleteDFTvsMLBenchmarkWorkflow( + n_structures=3, + symprec=1e-2, + supercell_settings={"min_length": 8, "min_atoms": 20}, + displacements=[0.01], + volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], + phonon_displacement_maker=test_phonon_displacement_maker, + phonon_bulk_relax_maker=test_phonon_bulk_relax_maker, + phonon_static_energy_maker=test_phonon_static_energy_maker, + rattled_bulk_relax_maker=test_rattled_bulk_relax_maker, + isolated_atom_maker=test_static_iso_atom_maker, + ).make( + structure_list=[structure], + mp_ids=["mp-22905"], + benchmark_mp_ids=["mp-22905"], + benchmark_structures=[structure], + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", + preprocessing_data=True, + dft_references=None, + **{"general": {"two_body": True, "three_body": False, "soap": False}} # reduce unit test run time + ) + + responses = run_locally( + test_different_makers_wf, + create_folders=True, + ensure_success=False, + store=memory_jobstore, + ) + + # add test to check INCAR settings? --> would need to add fake DFT test data then + + assert "test_static_energy_maker" in str(responses) + assert "test_bulk_phonon_maker" in str(responses) + assert "test_bulk_rattled_maker" in str(responses) + def test_phonon_dft_ml_data_generation_flow( vasp_test_dir, mock_vasp, clean_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, test_dir From 881b5ef2c1bccf59979268609d32f198e2113121 Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Mon, 21 Oct 2024 14:33:45 +0200 Subject: [PATCH 093/112] added a unit test to check changing makers --- tests/auto/test_auto_flows.py | 30 +++++++++++++++++++++++------- 1 file changed, 23 insertions(+), 7 deletions(-) diff --git a/tests/auto/test_auto_flows.py b/tests/auto/test_auto_flows.py index 41127553..0f8cb44e 100644 --- a/tests/auto/test_auto_flows.py +++ b/tests/auto/test_auto_flows.py @@ -1178,8 +1178,6 @@ def test_workflow_with_different_makers( test_dir, memory_jobstore, clean_dir, - fake_run_vasp_kwargs_mpid, - ref_paths_mpid, ): from autoplex.data.phonons.flows import IsoAtomStaticMaker from autoplex.data.phonons.flows import TightDFTStaticMaker @@ -1187,6 +1185,22 @@ def test_workflow_with_different_makers( from atomate2.vasp.sets.core import StaticSetGenerator from jobflow import run_locally + ref_paths = { + "test_bulk_rattled_maker_mp-22905": "dft_ml_data_generation/tight_relax_1/", + "test_bulk_phonon_maker_mp-22905": "dft_ml_data_generation/tight_relax_1/", # it's not a DoubleRelaxMaker in the test + "test_phonon_static_energy_maker_mp-22905": "dft_ml_data_generation/static/", + "Cl-stat_iso_atom": "Cl_iso_atoms/Cl-statisoatom/", + "Li-stat_iso_atom": "Li_iso_atoms/Li-statisoatom/", + } + + fake_run_vasp_kwargs = { + "test_bulk_rattled_maker_mp-22905": {"incar_settings": ["ISPIN"]}, + "test_bulk_phonon_maker_mp-22905": {"incar_settings": ["ISPIN"]}, + "test_phonon_static_energy_maker_mp-22905": {"incar_settings": ["ISPIN"]}, + "Cl-stat_iso_atom": {"incar_settings": ["ISPIN"]}, + "Li-stat_iso_atom": {"incar_settings": ["ISPIN"]}, + } + path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) @@ -1214,10 +1228,9 @@ def test_workflow_with_different_makers( input_set_generator=test_iso_atom_static_input_set, ) test_phonon_static_energy_maker = StaticMaker( - name="test_static_energy_maker", + name="test_phonon_static_energy_maker", input_set_generator=test_iso_atom_static_input_set, ) - test_different_makers_wf = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, symprec=1e-2, @@ -1240,6 +1253,8 @@ def test_workflow_with_different_makers( dft_references=None, **{"general": {"two_body": True, "three_body": False, "soap": False}} # reduce unit test run time ) + mock_vasp(ref_paths, fake_run_vasp_kwargs) + responses = run_locally( test_different_makers_wf, @@ -1248,12 +1263,13 @@ def test_workflow_with_different_makers( store=memory_jobstore, ) - # add test to check INCAR settings? --> would need to add fake DFT test data then - - assert "test_static_energy_maker" in str(responses) + assert "test_phonon_static_energy_maker" in str(responses) assert "test_bulk_phonon_maker" in str(responses) assert "test_bulk_rattled_maker" in str(responses) + # when running the test, the terminal output congtains "INCAR value of ISPIN is inconsistent: expected 1, got 2" + # so changing VASP settings works, but I'm not sure how to check for that? + def test_phonon_dft_ml_data_generation_flow( vasp_test_dir, mock_vasp, clean_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, test_dir From 3ad35c6e4574007475fa7a78da7e424e0078e52d Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Mon, 21 Oct 2024 16:04:18 +0200 Subject: [PATCH 094/112] improved naming og the displcaement maker for rattled supercells --- autoplex/auto/phonons/flows.py | 24 +++--- autoplex/auto/phonons/jobs.py | 12 +-- autoplex/data/phonons/flows.py | 10 +-- .../Cl-statisoatom/inputs/INCAR | 21 +++++ .../Cl-statisoatom/inputs/KPOINTS | 4 + .../Cl-statisoatom/inputs/POSCAR | 9 +++ .../Cl-statisoatom/inputs/POTCAR.spec | 1 + .../Cl-statisoatom/outputs/CONTCAR.gz | Bin 0 -> 102 bytes .../Cl-statisoatom/outputs/INCAR.gz | Bin 0 -> 196 bytes .../Cl-statisoatom/outputs/KPOINTS.gz | Bin 0 -> 90 bytes .../Cl-statisoatom/outputs/KPOINTS.orig.gz | Bin 0 -> 95 bytes .../Cl-statisoatom/outputs/OUTCAR.gz | Bin 0 -> 14356 bytes .../Cl-statisoatom/outputs/POSCAR.gz | Bin 0 -> 92 bytes .../Cl-statisoatom/outputs/POSCAR.orig.gz | Bin 0 -> 97 bytes .../Cl-statisoatom/outputs/POTCAR.spec | 1 + .../Cl-statisoatom/outputs/custodian.json.gz | Bin 0 -> 806 bytes .../Cl-statisoatom/outputs/vasprun.xml.gz | Bin 0 -> 14059 bytes .../Li-statisoatom/inputs/INCAR | 21 +++++ .../Li-statisoatom/inputs/KPOINTS | 4 + .../Li-statisoatom/inputs/POSCAR | 9 +++ .../Li-statisoatom/inputs/POTCAR.spec | 1 + .../Li-statisoatom/outputs/CONTCAR.gz | Bin 0 -> 102 bytes .../Li-statisoatom/outputs/INCAR.gz | Bin 0 -> 196 bytes .../Li-statisoatom/outputs/KPOINTS.gz | Bin 0 -> 90 bytes .../Li-statisoatom/outputs/KPOINTS.orig.gz | Bin 0 -> 95 bytes .../Li-statisoatom/outputs/OUTCAR.gz | Bin 0 -> 15356 bytes .../Li-statisoatom/outputs/POSCAR.gz | Bin 0 -> 92 bytes .../Li-statisoatom/outputs/POSCAR.orig.gz | Bin 0 -> 97 bytes .../Li-statisoatom/outputs/POTCAR.spec | 1 + .../Li-statisoatom/outputs/custodian.json.gz | Bin 0 -> 806 bytes .../Li-statisoatom/outputs/vasprun.xml.gz | Bin 0 -> 13725 bytes .../rand_static_ISPIN2/inputs/INCAR | 23 ++++++ .../rand_static_ISPIN2/inputs/KPOINTSbak | 4 + .../rand_static_ISPIN2/inputs/POSCAR | 72 ++++++++++++++++++ .../rand_static_ISPIN2/inputs/POTCAR.spec | 2 + .../rand_static_ISPIN2/outputs/CONTCAR.gz | Bin 0 -> 1898 bytes .../rand_static_ISPIN2/outputs/INCAR.gz | Bin 0 -> 197 bytes .../rand_static_ISPIN2/outputs/INCAR.orig.gz | Bin 0 -> 202 bytes .../rand_static_ISPIN2/outputs/KPOINTSbak.gz | Bin 0 -> 92 bytes .../outputs/KPOINTSbak.orig.gz | Bin 0 -> 97 bytes .../rand_static_ISPIN2/outputs/OUTCAR.gz | Bin 0 -> 33171 bytes .../rand_static_ISPIN2/outputs/POSCAR.gz | Bin 0 -> 1893 bytes .../rand_static_ISPIN2/outputs/POSCAR.orig.gz | Bin 0 -> 1898 bytes .../rand_static_ISPIN2/outputs/POTCAR.spec | 2 + .../outputs/custodian.json.gz | Bin 0 -> 375 bytes .../outputs/phonon_info.json | 1 + .../rand_static_ISPIN2/outputs/vasprun.xml.gz | Bin 0 -> 693785 bytes .../tight_relax_ISPIN2/inputs/INCAR | 24 ++++++ .../tight_relax_ISPIN2/inputs/KPOINTS | 4 + .../tight_relax_ISPIN2/inputs/POSCAR | 16 ++++ .../tight_relax_ISPIN2/inputs/POTCAR.spec | 2 + .../tight_relax_ISPIN2/outputs/CONTCAR.gz | Bin 0 -> 168 bytes .../tight_relax_ISPIN2/outputs/INCAR.gz | Bin 0 -> 218 bytes .../tight_relax_ISPIN2/outputs/INCAR.orig.gz | Bin 0 -> 217 bytes .../tight_relax_ISPIN2/outputs/OUTCAR.gz | Bin 0 -> 16848 bytes .../tight_relax_ISPIN2/outputs/POSCAR.gz | Bin 0 -> 168 bytes .../tight_relax_ISPIN2/outputs/POSCAR.orig.gz | Bin 0 -> 148 bytes .../tight_relax_ISPIN2/outputs/POTCAR.spec | 2 + .../outputs/custodian.json.gz | Bin 0 -> 864 bytes .../tight_relax_ISPIN2/outputs/vasprun.xml.gz | Bin 0 -> 38470 bytes 60 files changed, 247 insertions(+), 23 deletions(-) create mode 100755 tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/INCAR create mode 100755 tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/KPOINTS create mode 100755 tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/POSCAR create mode 100644 tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/POTCAR.spec create mode 100755 tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/outputs/CONTCAR.gz create mode 100755 tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/outputs/INCAR.gz create mode 100755 tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/outputs/KPOINTS.gz create mode 100755 tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/outputs/KPOINTS.orig.gz create mode 100755 tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/outputs/OUTCAR.gz create mode 100755 tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/outputs/POSCAR.gz create mode 100755 tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/outputs/POSCAR.orig.gz create mode 100644 tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/outputs/POTCAR.spec create mode 100755 tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/outputs/custodian.json.gz create mode 100755 tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/outputs/vasprun.xml.gz create mode 100755 tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/inputs/INCAR create mode 100755 tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/inputs/KPOINTS create mode 100755 tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/inputs/POSCAR create mode 100644 tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/inputs/POTCAR.spec create mode 100755 tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/outputs/CONTCAR.gz create mode 100755 tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/outputs/INCAR.gz create mode 100755 tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/outputs/KPOINTS.gz create mode 100755 tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/outputs/KPOINTS.orig.gz create mode 100755 tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/outputs/OUTCAR.gz create mode 100755 tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/outputs/POSCAR.gz create mode 100755 tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/outputs/POSCAR.orig.gz create mode 100644 tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/outputs/POTCAR.spec create mode 100755 tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/outputs/custodian.json.gz create mode 100644 tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/outputs/vasprun.xml.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/inputs/INCAR create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/inputs/KPOINTSbak create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/inputs/POSCAR create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/inputs/POTCAR.spec create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/outputs/CONTCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/outputs/INCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/outputs/INCAR.orig.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/outputs/KPOINTSbak.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/outputs/KPOINTSbak.orig.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/outputs/OUTCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/outputs/POSCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/outputs/POSCAR.orig.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/outputs/POTCAR.spec create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/outputs/custodian.json.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/outputs/phonon_info.json create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/outputs/vasprun.xml.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/inputs/INCAR create mode 100644 tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/inputs/KPOINTS create mode 100644 tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/inputs/POSCAR create mode 100644 tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/inputs/POTCAR.spec create mode 100644 tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/outputs/CONTCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/outputs/INCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/outputs/INCAR.orig.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/outputs/OUTCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/outputs/POSCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/outputs/POSCAR.orig.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/outputs/POTCAR.spec create mode 100644 tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/outputs/custodian.json.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/outputs/vasprun.xml.gz diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index c5cf1559..17e70b3f 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -65,8 +65,8 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): If True, will add RSS generated structures for DFT calculation. n_structures: int. The total number of randomly displaced structures to be generated. - phonon_displacement_maker: BaseVaspMaker - Maker used to compute the forces for a supercell. + displacement_maker: BaseVaspMaker + Maker used for a static calculation for a supercell. phonon_bulk_relax_maker: BaseVaspMaker Maker used for the bulk relax unit cell calculation. rattled_bulk_relax_maker: BaseVaspMaker @@ -143,7 +143,7 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): add_dft_phonon_struct: bool = True add_dft_random_struct: bool = True add_rss_struct: bool = False - phonon_displacement_maker: BaseVaspMaker = None + displacement_maker: BaseVaspMaker = None phonon_bulk_relax_maker: BaseVaspMaker = None phonon_static_energy_maker: BaseVaspMaker = None rattled_bulk_relax_maker: BaseVaspMaker = None @@ -249,7 +249,7 @@ def make( add_dft_rand = self.add_dft_random( structure=structure, mp_id=mp_id, - phonon_displacement_maker=self.phonon_displacement_maker, + displacement_maker=self.displacement_maker, rattled_bulk_relax_maker=self.rattled_bulk_relax_maker, n_structures=self.n_structures, uc=self.uc, @@ -276,7 +276,7 @@ def make( symprec=self.symprec, phonon_bulk_relax_maker=self.phonon_bulk_relax_maker, phonon_static_energy_maker=self.phonon_static_energy_maker, - phonon_displacement_maker=self.phonon_displacement_maker, + phonon_displacement_maker=self.displacement_maker, supercell_settings=self.supercell_settings, ) flows.append(add_dft_phon) @@ -339,7 +339,7 @@ def make( symprec=self.symprec, phonon_bulk_relax_maker=self.phonon_bulk_relax_maker, phonon_static_energy_maker=self.phonon_static_energy_maker, - phonon_displacement_maker=self.phonon_displacement_maker, + phonon_displacement_maker=self.displacement_maker, dft_references=dft_references, supercell_settings=self.supercell_settings, displacement=displacement, @@ -412,7 +412,7 @@ def make( symprec=self.symprec, phonon_bulk_relax_maker=self.phonon_bulk_relax_maker, phonon_static_energy_maker=self.phonon_static_energy_maker, - phonon_displacement_maker=self.phonon_displacement_maker, + phonon_displacement_maker=self.displacement_maker, dft_references=dft_references, supercell_settings=self.supercell_settings, displacement=displacement, @@ -486,7 +486,7 @@ def add_dft_random( structure: Structure, mp_id: str, rattled_bulk_relax_maker: BaseVaspMaker, - phonon_displacement_maker: BaseVaspMaker, + displacement_maker: BaseVaspMaker, uc: bool = False, volume_custom_scale_factors: list[float] | None = None, volume_scale_factor_range: list[float] | None = None, @@ -502,7 +502,7 @@ def add_dft_random( w_angle: list[float] | None = None, supercell_settings: dict | None = None, ): - """Add DFT phonon runs for randomly displaced structures. + """Add DFT static runs for randomly displaced structures. Parameters ---------- @@ -510,8 +510,8 @@ def add_dft_random( pymatgen Structure object mp_id: str materials project id - phonon_displacement_maker: BaseVaspMaker - Maker used to compute the forces for a supercell. + displacement_maker: BaseVaspMaker + Maker used for a static calculation for a supercell. rattled_bulk_relax_maker: BaseVaspMaker Maker used for the bulk relax unit cell calculation. uc: bool. @@ -562,7 +562,7 @@ def add_dft_random( structure=structure, mp_id=mp_id, rattled_bulk_relax_maker=rattled_bulk_relax_maker, - phonon_displacement_maker=phonon_displacement_maker, + phonon_displacement_maker=displacement_maker, n_structures=n_structures, uc=uc, volume_custom_scale_factors=volume_custom_scale_factors, diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index b8d78434..f5555489 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -404,7 +404,7 @@ def dft_random_gen_data( structure: Structure, mp_id, rattled_bulk_relax_maker, - phonon_displacement_maker, + displacement_maker, uc: bool = False, volume_custom_scale_factors: list[float] | None = None, volume_scale_factor_range: list[float] | None = None, @@ -427,8 +427,8 @@ def dft_random_gen_data( ---------- structure: Structure pymatgen Structure object - phonon_displacement_maker : .BaseVaspMaker or None - Maker used to compute the forces for a supercell. + displacement_maker : .BaseVaspMaker or None + Maker used for a static calculation for a supercell. rattled_bulk_relax_maker: BaseVaspMaker Maker used for the bulk relax unit cell calculation. mp_id: @@ -481,8 +481,8 @@ def dft_random_gen_data( """ jobs = [] - if phonon_displacement_maker is None: - phonon_displacement_maker = TightDFTStaticMaker(name="dft rattle static") + if displacement_maker is None: + displacement_maker = TightDFTStaticMaker(name="dft rattle static") if rattled_bulk_relax_maker is None: rattled_bulk_relax_maker = TightRelaxMaker( run_vasp_kwargs={"handlers": {}}, @@ -509,7 +509,7 @@ def dft_random_gen_data( random_datagen = RandomStructuresDataGenerator( name="RandomDataGen", bulk_relax_maker=rattled_bulk_relax_maker, - phonon_displacement_maker=phonon_displacement_maker, + displacement_maker=displacement_maker, n_structures=n_structures, uc=uc, rattle_std=rattle_std, diff --git a/autoplex/data/phonons/flows.py b/autoplex/data/phonons/flows.py index d1a43730..b43fd2bc 100644 --- a/autoplex/data/phonons/flows.py +++ b/autoplex/data/phonons/flows.py @@ -275,8 +275,8 @@ class RandomStructuresDataGenerator(Maker): ---------- name : str Name of the flows produced by this maker. - phonon_displacement_maker : .BaseVaspMaker or None - Maker used to compute the forces for a supercell. + displacement_maker: .BaseVaspMaker or None + Maker used for a static calculation for a supercell. code: str determines the dft code. currently only vasp is implemented. This keyword might enable the implementation of other codes @@ -321,7 +321,7 @@ class RandomStructuresDataGenerator(Maker): """ name: str = "RandomStruturesDataGeneratorForML" - phonon_displacement_maker: BaseVaspMaker | None = field( + displacement_maker: BaseVaspMaker | None = field( default_factory=TightDFTStaticMaker ) bulk_relax_maker: BaseVaspMaker = field( @@ -427,7 +427,7 @@ def make( displacements=random_rattle_sc.output, # pylint: disable=E1101 structure=structure, supercell_matrix=None, - phonon_maker=self.phonon_displacement_maker, + phonon_maker=self.displacement_maker, ) jobs.append(vasp_random_sc_displacement_calcs) @@ -455,7 +455,7 @@ def make( displacements=random_rattle.output, # pylint: disable=E1101 structure=structure, supercell_matrix=None, - phonon_maker=self.phonon_displacement_maker, + phonon_maker=self.displacement_maker, ) jobs.append(vasp_random_displacement_calcs) diff --git a/tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/INCAR b/tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/INCAR new file mode 100755 index 00000000..cf21d857 --- /dev/null +++ b/tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/INCAR @@ -0,0 +1,21 @@ +ALGO = Fast +EDIFF = 1e-05 +ENAUG = 1360 +ENCUT = 680 +GGA = Ps +ISMEAR = 1 +ISPIN = 2 +LAECHG = True +LASPH = True +LCHARG = True +LELF = False +LMIXTAU = True +LORBIT = 11 +LREAL = False +LVTOT = True +LWAVE = False +MAGMOM = 1*0.6 +NELM = 200 +NSW = 0 +PREC = Accurate +SIGMA = 0.2 \ No newline at end of file diff --git a/tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/KPOINTS b/tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/KPOINTS new file mode 100755 index 00000000..8e394633 --- /dev/null +++ b/tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/KPOINTS @@ -0,0 +1,4 @@ +Automatic kpoint scheme +0 +Gamma +1 1 1 diff --git a/tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/POSCAR b/tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/POSCAR new file mode 100755 index 00000000..c39e6a5a --- /dev/null +++ b/tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/POSCAR @@ -0,0 +1,9 @@ +Cl1 +1.0 + 20.0000000000000000 0.0000000000000000 0.0000000000000012 + 0.0000000000000032 20.0000000000000000 0.0000000000000012 + 0.0000000000000000 0.0000000000000000 20.0000000000000000 +Cl +1 +direct + 0.4999999999999999 0.5000000000000000 0.4999999999999999 Cl diff --git a/tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/POTCAR.spec b/tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/POTCAR.spec new file mode 100644 index 00000000..0d61e48f --- /dev/null +++ b/tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/inputs/POTCAR.spec @@ -0,0 +1 @@ +Cl diff --git a/tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/outputs/CONTCAR.gz b/tests/test_data/vasp/Cl_iso_atoms_ISMEAR1/Cl-statisoatom/outputs/CONTCAR.gz new file mode 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+EDIFF = 1e-05 +ENAUG = 1360 +ENCUT = 680 +GGA = Ps +ISMEAR = 0 +ISPIN = 2 +LAECHG = True +LASPH = True +LCHARG = True +LELF = False +LMIXTAU = True +LORBIT = 11 +LREAL = False +LVTOT = True +LWAVE = False +MAGMOM = 1*0.6 +NELM = 200 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 \ No newline at end of file diff --git a/tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/inputs/KPOINTS b/tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/inputs/KPOINTS new file mode 100755 index 00000000..8e394633 --- /dev/null +++ b/tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/inputs/KPOINTS @@ -0,0 +1,4 @@ +Automatic kpoint scheme +0 +Gamma +1 1 1 diff --git a/tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/inputs/POSCAR b/tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/inputs/POSCAR new file mode 100755 index 00000000..5fc85241 --- /dev/null +++ b/tests/test_data/vasp/Li_iso_atoms_ISMEAR1/Li-statisoatom/inputs/POSCAR @@ -0,0 +1,9 @@ +Li1 +1.0 + 20.0000000000000000 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a/tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/inputs/KPOINTS b/tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/inputs/KPOINTS new file mode 100644 index 00000000..45af23b1 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/inputs/KPOINTS @@ -0,0 +1,4 @@ +pymatgen with grid density = 966 / number of atoms +0 +Gamma +4 4 4 diff --git a/tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/inputs/POSCAR b/tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/inputs/POSCAR new file mode 100644 index 00000000..e9b78571 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/tight_relax_ISPIN2/inputs/POSCAR @@ -0,0 +1,16 @@ +Li4 Cl4 +1.0 + 5.0842446780995250 0.0000000000000000 0.0000000000000003 + 0.0000000000000008 5.0842446780995250 0.0000000000000003 + 0.0000000000000000 0.0000000000000000 5.0842446780995250 +Li Cl +4 4 +direct + 0.0000000000000000 0.0000000000000000 0.0000000000000000 Li + 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deuzExoLTiU zY!KM1S-cF|4*3bm-+Rm!D`e|CYp}zepl)e5&gjD%BNP*(A9v9{*idUn2am+J)=-;H zM_i1^1({lr_`bDV?;h&5jNo?}tmQ_*O9r6D6oX?H=7ofXCW}%(JorSv z_$LCf<)#r@i5*VbXNXH(RwAW8C`59=aJ?QXNjEXL9X(v0VxTw%A7RbbTVC zPy$?e@~TeqDfyucY`u-KlNFLQYtk$bDZy491MrG=vPV-Y@Zy-Lu+o?BZaQQnPN5XW zzOpO+kdNohl(VV}=BY8EPPEoad~nbX@)L=<^e}rkxc3^biCOcPXiUo#MxTX}ESaf) zm{x#$nfdH2v5loy^SLN|QXpDhyrC71=zMy-|1=%AR4H^wV|L2c`9 zXb$a%3`mX&s-Zd@y9tjFc3em^r@{Br4R2`twJX)MLW`M75je>MuT5rXS)p+p{LHv; zVPk&%hl_VIf6__F=r0Tz%1rexXX2}%u_6YCC-mZ6UcMkQ1o?9|o#&KA9ws>JVws>% zDmb_S$c@=IXW;RMKA3vxoh;?}KW#pjQWzhd~lL(D3ph}>hOy(N+Sd4S)D3l>p4#5QURwe zBK@GQZF2?jj=^`8c&^>P;->MpWcTl9!2QOVT!k#fTmF%0PY8n4OhrhZyP{vPQT?KJ zF>WB7Z#k7b7YZ6A!+lN%U3cYAf~O;x4n5l%E6wsPg1#I=FfQ-Sn|3BAE_udc-M#P9 z|FQK&#*41&`~7E?tK^DAf6A_&5;`6~8$vQ_i)eFsT5gi3q!3&F7s)W~p3!OfANEgg<24y8noybmEi zwOz7xfF*lH7~fgw-i5v`h4nXEXFX!xVv^wd4`ViKuFqdYxpOP0?P|Ul8Jk8ac_rTC zCQouf4JwZp{zu>kg6O;`QLn&sObk() zyRit4oE@cfdUXOOLsZ%)dCDK%-WBwO>`UIfDo!yg_qYavIJSV~1G(W{w5HCE_VzOg 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maker for rattled supercells --- autoplex/auto/phonons/flows.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index 17e70b3f..5d42170d 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -562,7 +562,7 @@ def add_dft_random( structure=structure, mp_id=mp_id, rattled_bulk_relax_maker=rattled_bulk_relax_maker, - phonon_displacement_maker=displacement_maker, + displacement_maker=displacement_maker, n_structures=n_structures, uc=uc, volume_custom_scale_factors=volume_custom_scale_factors, From 4d4dc7c4f8ddc6aa354b40f1250b64cb582f9e5e Mon Sep 17 00:00:00 2001 From: QuantumChemist Date: Mon, 21 Oct 2024 16:44:31 +0200 Subject: [PATCH 096/112] displacement maker adjustment in docs --- docs/user/generation/data.md | 5 +- .../phonon_static_1_ISPIN2/inputs/INCAR | 23 ++++++ .../phonon_static_1_ISPIN2/inputs/KPOINTS | 4 + .../phonon_static_1_ISPIN2/inputs/POSCAR | 72 ++++++++++++++++++ .../inputs/POTCAR.spec | 0 .../phonon_static_1_ISPIN2/outputs/CONTCAR.gz | Bin 0 -> 386 bytes .../phonon_static_1_ISPIN2/outputs/INCAR.gz | Bin 0 -> 197 bytes .../outputs/INCAR.orig.gz | Bin 0 -> 202 bytes .../outputs/KPOINTSbak.gz | Bin 0 -> 92 bytes .../outputs/KPOINTSbak.orig.gz | Bin 0 -> 97 bytes .../phonon_static_1_ISPIN2/outputs/OUTCAR.gz | Bin 0 -> 26105 bytes .../phonon_static_1_ISPIN2/outputs/POSCAR.gz | Bin 0 -> 405 bytes .../outputs/POSCAR.orig.gz | Bin 0 -> 410 bytes .../outputs/POTCAR.spec | 0 .../outputs/custodian.json.gz | Bin 0 -> 375 bytes .../outputs/phonon_info.json | 1 + .../outputs/vasprun.xml.gz | Bin 0 -> 368238 bytes .../phonon_static_2_ISPIN2/inputs/INCAR | 23 ++++++ .../phonon_static_2_ISPIN2/inputs/KPOINTS | 4 + .../phonon_static_2_ISPIN2/inputs/POSCAR | 72 ++++++++++++++++++ .../phonon_static_2_ISPIN2/inputs/POTCAR.spec | 2 + .../phonon_static_2_ISPIN2/outputs/CONTCAR.gz | Bin 0 -> 383 bytes .../phonon_static_2_ISPIN2/outputs/INCAR.gz | Bin 0 -> 197 bytes .../outputs/INCAR.orig.gz | Bin 0 -> 202 bytes .../outputs/KPOINTSbak.gz | Bin 0 -> 92 bytes .../outputs/KPOINTSbak.orig.gz | Bin 0 -> 97 bytes .../phonon_static_2_ISPIN2/outputs/OUTCAR.gz | Bin 0 -> 26106 bytes .../phonon_static_2_ISPIN2/outputs/POSCAR.gz | Bin 0 -> 406 bytes .../outputs/POSCAR.orig.gz | Bin 0 -> 411 bytes .../outputs/POTCAR.spec | 2 + .../outputs/custodian.json.gz | Bin 0 -> 375 bytes .../outputs/phonon_info.json | 1 + .../outputs/vasprun.xml.gz | Bin 0 -> 370954 bytes .../rand_static_12_ISPIN2/inputs/INCAR | 23 ++++++ .../inputs/KPOINTS} | 0 .../rand_static_12_ISPIN2/inputs/POSCAR | 72 ++++++++++++++++++ .../rand_static_12_ISPIN2/inputs/POTCAR.spec | 2 + .../outputs/CONTCAR.gz | Bin .../outputs/INCAR.gz | Bin .../outputs/INCAR.orig.gz | Bin .../outputs/KPOINTSbak.gz | Bin .../outputs/KPOINTSbak.orig.gz | Bin .../outputs/OUTCAR.gz | Bin .../outputs/POSCAR.gz | Bin .../outputs/POSCAR.orig.gz | Bin .../rand_static_12_ISPIN2/outputs/POTCAR.spec | 2 + .../outputs/custodian.json.gz | Bin .../outputs/phonon_info.json | 0 .../outputs/vasprun.xml.gz | Bin .../inputs/INCAR | 0 .../rand_static_1_ISPIN2/inputs/KPOINTS | 4 + .../rand_static_1_ISPIN2/inputs/POSCAR | 72 ++++++++++++++++++ .../rand_static_1_ISPIN2/inputs/POTCAR.spec | 2 + .../rand_static_1_ISPIN2/outputs/CONTCAR.gz | Bin 0 -> 1880 bytes .../rand_static_1_ISPIN2/outputs/INCAR.gz | Bin 0 -> 197 bytes .../outputs/INCAR.orig.gz | Bin 0 -> 202 bytes .../outputs/KPOINTSbak.gz | Bin 0 -> 92 bytes .../outputs/KPOINTSbak.orig.gz | Bin 0 -> 97 bytes .../rand_static_1_ISPIN2/outputs/OUTCAR.gz | Bin 0 -> 34910 bytes .../rand_static_1_ISPIN2/outputs/POSCAR.gz | Bin 0 -> 1889 bytes .../outputs/POSCAR.orig.gz | Bin 0 -> 1894 bytes .../rand_static_1_ISPIN2/outputs/POTCAR.spec | 2 + .../outputs/custodian.json.gz | Bin 0 -> 375 bytes .../outputs/phonon_info.json | 1 + .../outputs/vasprun.xml.gz | Bin 0 -> 702044 bytes .../rand_static_4_ISPIN2/inputs/INCAR | 23 ++++++ .../rand_static_4_ISPIN2/inputs/KPOINTS | 4 + .../rand_static_4_ISPIN2/inputs/POSCAR | 72 ++++++++++++++++++ .../rand_static_4_ISPIN2/inputs/POTCAR.spec | 2 + .../rand_static_4_ISPIN2/outputs/CONTCAR.gz | Bin 0 -> 1884 bytes .../rand_static_4_ISPIN2/outputs/INCAR.gz | Bin 0 -> 197 bytes .../outputs/INCAR.orig.gz | Bin 0 -> 202 bytes .../outputs/KPOINTSbak.gz | Bin 0 -> 92 bytes .../outputs/KPOINTSbak.orig.gz | Bin 0 -> 97 bytes .../rand_static_4_ISPIN2/outputs/OUTCAR.gz | Bin 0 -> 35910 bytes .../rand_static_4_ISPIN2/outputs/POSCAR.gz | Bin 0 -> 1890 bytes .../outputs/POSCAR.orig.gz | Bin 0 -> 1895 bytes .../rand_static_4_ISPIN2/outputs/POTCAR.spec | 2 + .../outputs/custodian.json.gz | Bin 0 -> 375 bytes .../outputs/phonon_info.json | 1 + .../outputs/vasprun.xml.gz | Bin 0 -> 688875 bytes .../rand_static_8_ISPIN2/inputs/INCAR | 23 ++++++ .../rand_static_8_ISPIN2/inputs/KPOINTS | 4 + .../rand_static_8_ISPIN2/inputs/POSCAR | 72 ++++++++++++++++++ .../rand_static_8_ISPIN2/inputs/POTCAR.spec | 2 + .../rand_static_8_ISPIN2/outputs/CONTCAR.gz | Bin 0 -> 1878 bytes .../rand_static_8_ISPIN2/outputs/INCAR.gz | Bin 0 -> 197 bytes .../outputs/INCAR.orig.gz | Bin 0 -> 202 bytes .../outputs/KPOINTSbak.gz | Bin 0 -> 92 bytes .../outputs/KPOINTSbak.orig.gz | Bin 0 -> 97 bytes .../rand_static_8_ISPIN2/outputs/OUTCAR.gz | Bin 0 -> 33613 bytes .../rand_static_8_ISPIN2/outputs/POSCAR.gz | Bin 0 -> 1910 bytes .../outputs/POSCAR.orig.gz | Bin 0 -> 1915 bytes .../rand_static_8_ISPIN2/outputs/POTCAR.spec | 2 + .../outputs/custodian.json.gz | Bin 0 -> 375 bytes .../outputs/phonon_info.json | 1 + .../outputs/vasprun.xml.gz | Bin 0 -> 688132 bytes .../rand_static_ISPIN2/inputs/POSCAR | 72 ------------------ 98 files changed, 595 insertions(+), 74 deletions(-) create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/inputs/INCAR create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/inputs/KPOINTS create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/inputs/POSCAR rename tests/test_data/vasp/dft_ml_data_generation/{rand_static_ISPIN2 => phonon_static_1_ISPIN2}/inputs/POTCAR.spec (100%) create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/outputs/CONTCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/outputs/INCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/outputs/INCAR.orig.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/outputs/KPOINTSbak.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/outputs/KPOINTSbak.orig.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/outputs/OUTCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/outputs/POSCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/outputs/POSCAR.orig.gz rename tests/test_data/vasp/dft_ml_data_generation/{rand_static_ISPIN2 => phonon_static_1_ISPIN2}/outputs/POTCAR.spec (100%) create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/outputs/custodian.json.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/outputs/phonon_info.json create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/outputs/vasprun.xml.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/inputs/INCAR create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/inputs/KPOINTS create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/inputs/POSCAR create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/inputs/POTCAR.spec create mode 100755 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/outputs/CONTCAR.gz create mode 100755 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/outputs/INCAR.gz create mode 100755 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/outputs/INCAR.orig.gz create mode 100755 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/outputs/KPOINTSbak.gz create mode 100755 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/outputs/KPOINTSbak.orig.gz create mode 100755 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/outputs/OUTCAR.gz create mode 100755 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/outputs/POSCAR.gz create mode 100755 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/outputs/POSCAR.orig.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/outputs/POTCAR.spec create mode 100755 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/outputs/custodian.json.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/outputs/phonon_info.json create mode 100755 tests/test_data/vasp/dft_ml_data_generation/phonon_static_2_ISPIN2/outputs/vasprun.xml.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_12_ISPIN2/inputs/INCAR rename tests/test_data/vasp/dft_ml_data_generation/{rand_static_ISPIN2/inputs/KPOINTSbak => rand_static_12_ISPIN2/inputs/KPOINTS} (100%) create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_12_ISPIN2/inputs/POSCAR create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_12_ISPIN2/inputs/POTCAR.spec rename tests/test_data/vasp/dft_ml_data_generation/{rand_static_ISPIN2 => rand_static_12_ISPIN2}/outputs/CONTCAR.gz (100%) rename tests/test_data/vasp/dft_ml_data_generation/{rand_static_ISPIN2 => rand_static_12_ISPIN2}/outputs/INCAR.gz (100%) rename tests/test_data/vasp/dft_ml_data_generation/{rand_static_ISPIN2 => rand_static_12_ISPIN2}/outputs/INCAR.orig.gz (100%) rename tests/test_data/vasp/dft_ml_data_generation/{rand_static_ISPIN2 => rand_static_12_ISPIN2}/outputs/KPOINTSbak.gz (100%) rename tests/test_data/vasp/dft_ml_data_generation/{rand_static_ISPIN2 => rand_static_12_ISPIN2}/outputs/KPOINTSbak.orig.gz (100%) rename tests/test_data/vasp/dft_ml_data_generation/{rand_static_ISPIN2 => rand_static_12_ISPIN2}/outputs/OUTCAR.gz (100%) rename tests/test_data/vasp/dft_ml_data_generation/{rand_static_ISPIN2 => rand_static_12_ISPIN2}/outputs/POSCAR.gz (100%) rename tests/test_data/vasp/dft_ml_data_generation/{rand_static_ISPIN2 => rand_static_12_ISPIN2}/outputs/POSCAR.orig.gz (100%) create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_12_ISPIN2/outputs/POTCAR.spec rename 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tests/test_data/vasp/dft_ml_data_generation/rand_static_8_ISPIN2/outputs/POSCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_8_ISPIN2/outputs/POSCAR.orig.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_8_ISPIN2/outputs/POTCAR.spec create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_8_ISPIN2/outputs/custodian.json.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_8_ISPIN2/outputs/phonon_info.json create mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_8_ISPIN2/outputs/vasprun.xml.gz delete mode 100644 tests/test_data/vasp/dft_ml_data_generation/rand_static_ISPIN2/inputs/POSCAR diff --git a/docs/user/generation/data.md b/docs/user/generation/data.md index 93f97924..e95be696 100644 --- a/docs/user/generation/data.md +++ b/docs/user/generation/data.md @@ -103,14 +103,15 @@ that can be used to construct customized randomized structures workflows. For the single-atom displaced as well as the randomized structures the [TightDFTStaticMaker](#autoplex.data.phonons.flows.TightDFTStaticMaker) is used to set up the VASP calculation input and settings. PBEsol is the default GGA functional. -The `TightDFTStaticMaker` settings can be overridden by +The `TightDFTStaticMaker` settings can be overridden by + ```python from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow from autoplex.data.phonons.flows import TightDFTStaticMaker from atomate2.vasp.sets.core import StaticSetGenerator complete_flow = CompleteDFTvsMLBenchmarkWorkflow( - phonon_displacement_maker=TightDFTStaticMaker( + displacement_maker=TightDFTStaticMaker( input_set_generator=StaticSetGenerator(user_incar_settings={ "ALGO": "Normal", "IBRION": -1, diff --git a/tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/inputs/INCAR b/tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/inputs/INCAR new file mode 100644 index 00000000..b706ea78 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/inputs/INCAR @@ -0,0 +1,23 @@ +ALGO = Fast +EDIFF = 1e-07 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = 2 +ISIF = 3 +ISMEAR = 0 +ISPIN = 1 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LORBIT = 11 +LREAL = False +LVTOT = True +LWAVE = False +NELM = 200 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 +KSPACING = 0.2 diff --git a/tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/inputs/KPOINTS b/tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/inputs/KPOINTS new file mode 100644 index 00000000..0410aa0e --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/inputs/KPOINTS @@ -0,0 +1,4 @@ +pymatgen with grid density = 1531 / number of atoms +0 +Gamma +2 2 2 diff --git a/tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/inputs/POSCAR b/tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/inputs/POSCAR new file mode 100644 index 00000000..88e57f39 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/phonon_static_1_ISPIN2/inputs/POSCAR @@ -0,0 +1,72 @@ +Li32 Cl32 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