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define conformer_jobs_done
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JintaoWu98 committed Sep 28, 2024
1 parent f807994 commit edf902d
Showing 1 changed file with 2 additions and 0 deletions.
2 changes: 2 additions & 0 deletions arc/scheduler.py
Original file line number Diff line number Diff line change
Expand Up @@ -532,6 +532,7 @@ def schedule_jobs(self):
self.run_opt_job(species.label, fine=self.fine_only)
self.run_conformer_jobs()
self.spawn_ts_jobs() # If all reactants/products are already known (Arkane yml or restart), spawn TS searches.
conformer_jobs_done = False if self.conformer_opt_level is not None else True
while self.running_jobs != {}:
self.timer = True
for label in self.unique_species_labels:
Expand Down Expand Up @@ -565,6 +566,7 @@ def schedule_jobs(self):
else:
# All conformer jobs terminated.
# Check isomorphism and run opt on most stable conformer geometry.
conformer_jobs_done = True
logger.info(f'\nConformer jobs for {label} successfully terminated.\n')
if self.species_dict[label].is_ts:
self.determine_most_likely_ts_conformer(label)
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