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Don't run a fine opt in molpro #122

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Apr 29, 2019
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Don't run a fine opt in molpro #122

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6c0313e
Tests: Adjust Main test to 1d_rotors default
alongd Apr 29, 2019
300db2b
Don't run a fine opt in molpro
alongd Apr 29, 2019
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2 changes: 1 addition & 1 deletion arc/mainTest.py
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Original file line number Diff line number Diff line change
Expand Up @@ -142,7 +142,7 @@ def test_from_dict(self):
self.assertEqual(arc1.project, 'testing_from_dict')
self.assertTrue('arc_project_for_testing_delete_after_usage' in arc1.project_directory)
self.assertTrue(arc1.job_types['fine'])
self.assertFalse(arc1.job_types['1d_rotors'])
self.assertTrue(arc1.job_types['1d_rotors'])
self.assertEqual(arc1.sp_level, 'ccsdt-f12/cc-pvqz-f12')
self.assertEqual(arc1.arc_species_list[0].label, 'testing_spc1')
self.assertFalse(arc1.arc_species_list[0].is_ts)
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2 changes: 1 addition & 1 deletion arc/scheduler.py
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Expand Up @@ -984,7 +984,7 @@ def parse_opt_geo(self, label, job):
log = determine_qm_software(fullpath=job.local_path_to_output_file)
coord, number, _ = log.loadGeometry()
self.species_dict[label].final_xyz = get_xyz_string(coord=coord, number=number)
if not job.fine and self.job_types['fine']:
if not job.fine and self.job_types['fine'] and not job.software == 'molpro':
# Run opt again using a finer grid.
xyz = self.species_dict[label].final_xyz
self.species_dict[label].initial_xyz = xyz # save for troubleshooting, since trsh goes by initial
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