skip dftd3 for py3.12 & skip wb97x-d3

sunqm · Mar 13, 2024 · fb77fd8 · fb77fd8
1 parent e69beaf
commit fb77fd8
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Showing 2 changed files with 2 additions and 8 deletions.
diff --git a/pyscf/dft/dft_parser.py b/pyscf/dft/dft_parser.py
@@ -55,7 +55,7 @@ def parse_dft(dft_method):
 
     # J. Chem. Theory Comput. 2013, 9, 1, 263–272
     if method_lower in ['wb97x-d3']:
-        return NotADirectoryError('wb97x-d3 is not supported yet.')
+        raise NotImplementedError('wb97x-d3 is not supported yet.')
 
     if method_lower.endswith('-3c'):
         raise NotImplementedError('*-3c methods are not supported yet.')

diff --git a/pyscf/dft/test/test_h2o.py b/pyscf/dft/test/test_h2o.py
@@ -501,6 +501,7 @@ def test_nr_uks_vv10_high_cost(self):
         method.nlcgrids.atom_grid = {"H": (40, 110), "O": (40, 110),}
         self.assertAlmostEqual(method.scf(), -76.352381513158718, 8)
 
+    @unittest.skipIf('dftd3' not in sys.modules, "requires the dftd3 library")
     def test_dft_parser(self):
         from pyscf.scf import dispersion
         method = dft.RKS(h2o, xc='wb97m-d3bj')
@@ -510,13 +511,6 @@ def test_dft_parser(self):
         fn_facs = method._numint.libxc.parse_xc(method.xc)
         assert fn_facs[1][0][0] == 531
 
-        method = dft.RKS(h2o, xc='wb97x-d3')
-        e_disp = dispersion.get_dispersion(method)
-        self.assertAlmostEqual(e_disp, -1.2566116169235249e-06, 9)
-        assert method._numint.libxc.is_nlc(method.xc) == False
-        fn_facs = method._numint.libxc.parse_xc(method.xc)
-        assert fn_facs[1][0][0] == 399
-
         method = dft.RKS(h2o, xc='wb97x-d3bj')
         e_disp = dispersion.get_dispersion(method)
         self.assertAlmostEqual(e_disp, -0.0005697890844546384, 9)