diff --git a/arc/mainTest.py b/arc/mainTest.py index a59623e42c..443294e0f7 100644 --- a/arc/mainTest.py +++ b/arc/mainTest.py @@ -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) diff --git a/arc/scheduler.py b/arc/scheduler.py index f51539b3d1..9be41f4617 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -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