Tests: Adaptations to tests

ReactionMechanismGenerator · Jul 30, 2019 · 40f3c33 · 40f3c33
1 parent c645983
commit 40f3c33
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Showing 3 changed files with 8 additions and 6 deletions.
diff --git a/arc/plotterTest.py b/arc/plotterTest.py
@@ -80,7 +80,7 @@ def test_save_conformers_file(self):
                                      xyzs=spc1.conformers, level_of_theory='APFD/def2tzvp',
                                      multiplicity=spc1.multiplicity, charge=spc1.charge, is_ts=False,
                                      energies=spc1.conformer_energies)
-        conf_file_path = os.path.join(project_directory, 'output', 'Species', label, 'geometry',
+        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/schedulerTest.py b/arc/schedulerTest.py
@@ -93,7 +93,7 @@ def test_conformers(self):
 H      -1.16566701    0.32023496   -0.81630508"""
         self.assertEqual(self.sched1.species_dict[label].initial_xyz, expecting)
         methylamine_conf_path = os.path.join(self.sched1.project_directory, 'output', 'Species', 'methylamine',
-                                             'geometry', 'conformers_after_optimization.txt')
+                                             'geometry', 'conformers', 'conformers_after_optimization.txt')
         self.assertTrue(os.path.isfile(methylamine_conf_path))
         with open(methylamine_conf_path, 'r') as f:
             lines = f.readlines()

diff --git a/arc/species/speciesTest.py b/arc/species/speciesTest.py
@@ -641,18 +641,20 @@ def test_append_conformers(self):
         save_conformers_file(project_directory=project_directory, label='vinoxy', xyzs=xyzs, level_of_theory='level1',
                              multiplicity=2, charge=0)
         self.assertTrue(os.path.isfile(os.path.join(project_directory, 'output', 'Species', 'vinoxy', 'geometry',
-                                                    'conformers_before_optimization.txt')))
+                                                    'conformers', 'conformers_before_optimization.txt')))
 
         save_conformers_file(project_directory=project_directory, label='vinoxy', xyzs=xyzs, level_of_theory='level1',
                              multiplicity=2, charge=0, energies=energies)
         self.assertTrue(os.path.isfile(os.path.join(project_directory, 'output', 'Species', 'vinoxy', 'geometry',
-                                                    'conformers_after_optimization.txt')))
+                                                    'conformers', 'conformers_after_optimization.txt')))
 
         spc2 = ARCSpecies(label=str('vinoxy'), smiles=str('C=C[O]'), xyz=os.path.join(
-            project_directory, 'output', 'Species', 'vinoxy', 'geometry', 'conformers_before_optimization.txt'))
+            project_directory, 'output', 'Species', 'vinoxy', 'geometry', 'conformers',
+            'conformers_before_optimization.txt'))
 
         spc3 = ARCSpecies(label=str('vinoxy'), smiles=str('C=C[O]'), xyz=os.path.join(
-            project_directory, 'output', 'Species', 'vinoxy', 'geometry', 'conformers_after_optimization.txt'))
+            project_directory, 'output', 'Species', 'vinoxy', 'geometry', 'conformers',
+            'conformers_after_optimization.txt'))
 
         self.assertEqual(spc2.conformers[2], xyzs[2])
         self.assertEqual(spc3.conformers[2], xyzs[2])