diff --git a/README.md b/README.md index b7100771..69da2288 100644 --- a/README.md +++ b/README.md @@ -50,7 +50,7 @@ Features - Dispersion corrections via [DFTD3](https://github.com/dftd3/simple-dftd3) and [DFTD4](https://github.com/dftd4/dftd4); - Nonlocal functional correction (vv10) for SCF and gradient; - ECP is supported and calculated on CPU; -- PCM solvent models and their analytical gradients; +- PCM solvent models, analytical gradients, and semi-analytical Hessian matrix; Limitations -------- @@ -68,7 +68,7 @@ Examples import pyscf from gpu4pyscf.dft import rks -atom =''' +atom =''' O 0.0000000000 -0.0000000000 0.1174000000 H -0.7570000000 -0.0000000000 -0.4696000000 H 0.7570000000 0.0000000000 -0.4696000000 @@ -91,7 +91,7 @@ Find more examples in gpu4pyscf/examples Benchmarks -------- -Speedup with GPU4PySCF v0.6.0 over Q-Chem 6.1 (Desity fitting, SCF, def2-tzvpp, def2-universal-jkfit, (99,590)) +Speedup with GPU4PySCF v0.6.0 on A100-80G over Q-Chem 6.1 on 32-cores CPU (Desity fitting, SCF, def2-tzvpp, def2-universal-jkfit, B3LYP, (99,590)) | mol | natm | LDA | PBE | B3LYP | M06 | wB97m-v | |:------------------|-------:|-------:|-------:|--------:|-------:|----------:| diff --git a/benchmarks/df/dft_driver.py b/benchmarks/df/dft_driver.py index 5a629c04..71000e45 100644 --- a/benchmarks/df/dft_driver.py +++ b/benchmarks/df/dft_driver.py @@ -1,3 +1,18 @@ +# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . + import os import csv import pyscf diff --git a/benchmarks/df/generate_tables.py b/benchmarks/df/generate_tables.py index 0eef163b..f429db6a 100644 --- a/benchmarks/df/generate_tables.py +++ b/benchmarks/df/generate_tables.py @@ -1,3 +1,18 @@ +# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . + import pandas as pd import numpy as np diff --git a/benchmarks/df/qchem.py b/benchmarks/df/qchem.py index 236e89d3..61e32cf0 100644 --- a/benchmarks/df/qchem.py +++ b/benchmarks/df/qchem.py @@ -1,3 +1,18 @@ +# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . + import os import csv import argparse diff --git a/benchmarks/scf/dft_driver.py b/benchmarks/scf/dft_driver.py index 5cc05a66..9021bb07 100644 --- a/benchmarks/scf/dft_driver.py +++ b/benchmarks/scf/dft_driver.py @@ -1,3 +1,18 @@ +# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . + import os import csv import pyscf diff --git a/benchmarks/scf/generate_tables.py b/benchmarks/scf/generate_tables.py index 49013b05..4bfc563b 100644 --- a/benchmarks/scf/generate_tables.py +++ b/benchmarks/scf/generate_tables.py @@ -1,3 +1,18 @@ +# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . + import pandas as pd import numpy as np diff --git a/benchmarks/scf/qchem.py b/benchmarks/scf/qchem.py index fe5eeb39..8e49b764 100644 --- a/benchmarks/scf/qchem.py +++ b/benchmarks/scf/qchem.py @@ -1,3 +1,18 @@ +# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . + import os import csv import argparse @@ -45,15 +60,15 @@ def run_dft(filename): input.write("INCDFT_GRIDDIFF_THRESH 14\n") input.write("BASIS_LIN_DEP_THRESH 12\n") input.write("$end\n") - - import tempfile - temp = tempfile.NamedTemporaryFile() + + import tempfile + temp = tempfile.NamedTemporaryFile() filename = temp.name - import os + import os print(f'creating a temp file named {filename}') os.system('qchem -nt 32 qchem_input.in > ' + filename) - + with open(filename, 'r') as output_file: lines = output_file.readlines() for line in lines: