diff --git a/arc/mainTest.py b/arc/mainTest.py index 003556b357..b905f0fae2 100644 --- a/arc/mainTest.py +++ b/arc/mainTest.py @@ -332,6 +332,27 @@ def test_read_file(self): with self.assertRaises(InputError): read_file('nopath') + def test_determine_model_chemistry(self): + """Test determining the model chemistry""" + arc0 = ARC(project='arc_model_chemistry_test_0', level_of_theory='CBS-QB3') + # arc0.determine_model_chemistry() + self.assertEqual(arc0.model_chemistry, 'cbs-qb3') + + arc1 = ARC(project='arc_model_chemistry_test_1', model_chemistry='CBS-QB3-Paraskevas') + # arc1.determine_model_chemistry() + self.assertEqual(arc1.model_chemistry, 'cbs-qb3-paraskevas') + + arc2 = ARC(project='arc_model_chemistry_test_2', + level_of_theory='ccsd(t)-f12/cc-pvtz-f12//wb97xd/6-311++g(d,p)') + # arc2.determine_model_chemistry() + self.assertEqual(arc2.model_chemistry, 'ccsd(t)-f12/cc-pvtz-f12//wb97xd/6-311++g(d,p)') + + arc3 = ARC(project='arc_model_chemistry_test_2', + sp_level='ccsd(t)-f12/cc-pvtz-f12', opt_level='wb97xd/6-311++g(d,p)') + # arc3.determine_model_chemistry() + self.assertEqual(arc3.model_chemistry, 'ccsd(t)-f12/cc-pvtz-f12//wb97xd/6-311++g(d,p)') + + @classmethod def tearDownClass(cls): """