From 86b977aac4a4d8f17ae869c560d2225aa35e3543 Mon Sep 17 00:00:00 2001 From: Xiaojie Wu Date: Sun, 7 Apr 2024 08:50:15 -0700 Subject: [PATCH] Bugfix (#136) * recover deleted branch * fixed a bug in rks hessian * cutlass repo * FetchContent->ExternalProject * resolve the dependency in cmake * add more unittest * flake8 * Do not compress with git clone * include dftd3 and dftd4 for CI * change PYTHONPATH * change import for dispersion * cleanup unit test * skip unit test for pyscf 2.5 * revert changes in examples * skip rhf grad * resolve conflict --- gpu4pyscf/__init__.py | 2 +- gpu4pyscf/grad/tests/test_rhf_grad.py | 6 ++++++ gpu4pyscf/grad/tests/test_uhf_grad.py | 6 ++++++ 3 files changed, 13 insertions(+), 1 deletion(-) diff --git a/gpu4pyscf/__init__.py b/gpu4pyscf/__init__.py index 9e9bb6a9..d3055692 100644 --- a/gpu4pyscf/__init__.py +++ b/gpu4pyscf/__init__.py @@ -1,6 +1,6 @@ from . import lib, grad, hessian, solvent, scf, dft -__version__ = '0.7.5' +__version__ = '0.7.6' # monkey patch libxc reference due to a bug in nvcc from pyscf.dft import libxc diff --git a/gpu4pyscf/grad/tests/test_rhf_grad.py b/gpu4pyscf/grad/tests/test_rhf_grad.py index e0a45e07..3fa4cdb7 100644 --- a/gpu4pyscf/grad/tests/test_rhf_grad.py +++ b/gpu4pyscf/grad/tests/test_rhf_grad.py @@ -16,8 +16,10 @@ import pyscf import numpy as np import unittest +import pytest from pyscf import scf as cpu_scf from gpu4pyscf import scf as gpu_scf +from packaging import version atom = ''' O 0.0000000000 -0.0000000000 0.1174000000 @@ -25,6 +27,8 @@ H 0.7570000000 0.0000000000 -0.4696000000 ''' +pyscf_25 = version.parse(pyscf.__version__) <= version.parse('2.5.0') + bas0='cc-pvtz' def setUpModule(): @@ -66,9 +70,11 @@ def test_grad_rhf(self): def test_grad_cart(self): _check_grad(mol_cart, tol=1e-6) + @pytest.mark.skipif(pyscf_25, reason='requires pyscf 2.6 or higher') def test_grad_d3bj(self): _check_grad(mol_sph, tol=1e-6, disp='d3bj') + @pytest.mark.skipif(pyscf_25, reason='requires pyscf 2.6 or higher') def test_grad_d4(self): _check_grad(mol_sph, tol=1e-6, disp='d4') diff --git a/gpu4pyscf/grad/tests/test_uhf_grad.py b/gpu4pyscf/grad/tests/test_uhf_grad.py index 66ff1a93..92686ecf 100644 --- a/gpu4pyscf/grad/tests/test_uhf_grad.py +++ b/gpu4pyscf/grad/tests/test_uhf_grad.py @@ -16,7 +16,9 @@ import pyscf import numpy as np import unittest +import pytest from gpu4pyscf import scf +from packaging import version atom = ''' O 0.0000000000 -0.0000000000 0.1174000000 @@ -24,6 +26,8 @@ H 0.7570000000 0.0000000000 -0.4696000000 ''' +pyscf_25 = version.parse(pyscf.__version__) <= version.parse('2.5.0') + bas0='cc-pvtz' def setUpModule(): @@ -67,10 +71,12 @@ def test_grad_cart(self): print('---- testing UHF Cart -------') _check_grad(mol_cart, tol=1e-6) + @pytest.mark.skipif(pyscf_25, reason='requires pyscf 2.6 or higher') def test_grad_d3bj(self): print('---- testing UHF with D3(BJ) ----') _check_grad(mol_sph, tol=1e-6, disp='d3bj') + @pytest.mark.skipif(pyscf_25, reason='requires pyscf 2.6 or higher') def test_grad_d4(self): print('------- UHF with D4 -----') _check_grad(mol_sph, tol=1e-6, disp='d4')