Bugfix (pyscf#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

@@ -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

gpu4pyscf/grad/tests/test_rhf_grad.py

@@ -16,15 +16,19 @@
 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
 H      -0.7570000000    -0.0000000000    -0.4696000000
 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')
 

gpu4pyscf/grad/tests/test_uhf_grad.py

@@ -16,14 +16,18 @@
 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
 H      -0.7570000000    -0.0000000000    -0.4696000000
 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')