Tests: Adaptations to main and scheduler tests

ReactionMechanismGenerator · Jul 26, 2019 · 29dc75a · 29dc75a
1 parent 5aedacb
commit 29dc75a
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Showing 2 changed files with 4 additions and 3 deletions.
diff --git a/arc/mainTest.py b/arc/mainTest.py
@@ -52,8 +52,8 @@ def test_as_dict(self):
                    arc_species_list=[spc1], level_of_theory='ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311+g(3df,2p)')
         restart_dict = arc0.as_dict()
         expected_dict = {'composite_method': '',
-                         'conformer_level': 'b97d3/6-31+g(d,p)',
-                         'ts_guess_level': 'b97d3/6-31+g(d,p)',
+                         'conformer_level': 'b3lyp/6-31g(d,p) empiricaldispersion=gd3bj',
+                         'ts_guess_level': 'b3lyp/6-31g(d,p) empiricaldispersion=gd3bj',
                          'opt_level': 'b3lyp/6-311+g(3df,2p)',
                          'freq_level': 'b3lyp/6-311+g(3df,2p)',
                          'freq_scale_factor': 0.967,

diff --git a/arc/schedulerTest.py b/arc/schedulerTest.py
@@ -97,7 +97,8 @@ def test_conformers(self):
         self.assertTrue(os.path.isfile(methylamine_conf_path))
         with open(methylamine_conf_path, 'r') as f:
             lines = f.readlines()
-        self.assertTrue('Conformers for methylamine, optimized at the b97d3/6-31+g(d,p) level' in lines[0])
+        self.assertTrue('Conformers for methylamine, optimized at the b3lyp/6-31g(d,p) EmpiricalDispersion=GD3BJ level'
+                        in lines[0])
         self.assertEqual(lines[10], 'SMILES: CN\n')
         self.assertTrue('Relative Energy:' in lines[11])
         self.assertEqual(lines[15][0], 'N')