diff --git a/arc/plotter_test.py b/arc/plotter_test.py index a81eca728a..f2dce747d1 100644 --- 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 index be6e7a670a..7e08bba031 100644 --- 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 index 63a00e63bf..7a0b1a5658 100644 --- 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')))