Modify the tests

ReactionMechanismGenerator · Sep 3, 2024 · e9de000 · e9de000
1 parent f9a2535
commit e9de000
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Showing 3 changed files with 13 additions and 8 deletions.
diff --git a/arc/plotter_test.py b/arc/plotter_test.py
@@ -92,7 +92,8 @@ def test_save_conformers_file(self):
         plotter.save_conformers_file(project_directory=project_directory, label=spc1.label,
                                      xyzs=spc1.conformers, level_of_theory='APFD/def2tzvp',
                                      multiplicity=spc1.multiplicity, charge=spc1.charge, is_ts=False,
-                                     energies=spc1.conformer_energies)
+                                     energies=spc1.conformer_energies,
+                                     before_optimization=True,)
         conf_file_path = os.path.join(project_directory, 'output', 'Species', label, 'geometry', 'conformers',
                                       'conformers_before_optimization.txt')
         self.assertTrue(os.path.isfile(conf_file_path))

diff --git a/arc/scheduler_test.py b/arc/scheduler_test.py
@@ -184,16 +184,18 @@ def test_conformers(self):
                              xyzs=self.sched1.species_dict['C2H6'].conformers,
                              level_of_theory=Level(method='CBS-QB3'),
                              multiplicity=1,
-                             charge=0)
+                             charge=0,
+                             before_optimization=True,)
         c2h6_conf_path = os.path.join(self.sched1.project_directory, 'output', 'Species', 'C2H6', 'geometry',
                                       'conformers', 'conformers_before_optimization.txt')
         self.assertTrue(os.path.isfile(c2h6_conf_path))
         with open(c2h6_conf_path, 'r') as f:
             lines = f.readlines()
-        self.assertEqual(lines[0], 'conformer 0:\n')
-        self.assertEqual(lines[1][0], 'C')
-        self.assertEqual(lines[9], '\n')
-        self.assertEqual(lines[10], 'SMILES: CC\n')
+        self.assertEqual(lines[0], 'Conformers for C2H6, computed using a force field:\n')
+        self.assertEqual(lines[2], 'conformer 0:\n')
+        self.assertEqual(lines[3][0], 'C')
+        self.assertEqual(lines[11], '\n')
+        self.assertEqual(lines[12], 'SMILES: CC\n')
 
     def test_check_negative_freq(self):
         """Test the check_negative_freq() method"""

diff --git a/arc/species/species_test.py b/arc/species/species_test.py
@@ -1538,13 +1538,15 @@ def test_append_conformers(self):
 
         # test w/o energies
         save_conformers_file(project_directory=project_directory, label='vinoxy', xyzs=xyzs,
-                             level_of_theory=Level(repr='level1'), multiplicity=2, charge=0)
+                             level_of_theory=Level(repr='level1'), multiplicity=2, charge=0,
+                             before_optimization=True,)
         self.assertTrue(os.path.isfile(os.path.join(project_directory, 'output', 'Species', 'vinoxy', 'geometry',
                                                     'conformers', 'conformers_before_optimization.txt')))
 
         # test with energies
         save_conformers_file(project_directory=project_directory, label='vinoxy', xyzs=xyzs,
-                             level_of_theory=Level(repr='level1'), multiplicity=2, charge=0, energies=energies)
+                             level_of_theory=Level(repr='level1'), multiplicity=2, charge=0, 
+                             energies=energies, before_optimization=False,)
         self.assertTrue(os.path.isfile(os.path.join(project_directory, 'output', 'Species', 'vinoxy', 'geometry',
                                                     'conformers', 'conformers_after_optimization.txt')))