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Make sure we get initial_xyz from conformers_path
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before running optimization (or composite)
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alongd committed Mar 28, 2019
1 parent 92a597d commit b7778b7
Showing 1 changed file with 5 additions and 4 deletions.
9 changes: 5 additions & 4 deletions arc/scheduler.py
Original file line number Diff line number Diff line change
Expand Up @@ -328,10 +328,11 @@ def schedule_jobs(self):
for species in self.species_dict.values():
if not species.initial_xyz and not species.final_xyz and species.conformers and species.conformer_energies:
self.determine_most_stable_conformer(species.label)
if self.composite_method:
self.run_composite_job(species.label)
else:
self.run_opt_job(species.label)
if species.initial_xyz is not None:
if self.composite_method:
self.run_composite_job(species.label)
else:
self.run_opt_job(species.label)
if self.generate_conformers:
self.run_conformer_jobs()
while self.running_jobs != {}: # loop while jobs are still running
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