Merge pull request #122 from ReactionMechanismGenerator/molpro_fine

Don't run a fine opt in molpro
ReactionMechanismGenerator · Apr 29, 2019 · df274a5 · df274a5
2 parents d6e8ecd + 300db2b
commit df274a5
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git 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
@@ -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