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Specify parameter "optimized" as "True" in "save_conformers_file" for…
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… the "test with energies" in the test function "test_append_conformers" from species_test.py
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JintaoWu98 committed Oct 17, 2023
1 parent e77766e commit b2171a3
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion arc/species/species_test.py
Original file line number Diff line number Diff line change
Expand Up @@ -1555,7 +1555,7 @@ def test_append_conformers(self):

# 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,optimized=True)
self.assertTrue(os.path.isfile(os.path.join(project_directory, 'output', 'Species', 'vinoxy', 'geometry',
'conformers', 'conformers_after_optimization.txt')))

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