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JintaoWu98 committed Sep 15, 2024
1 parent 349e78d commit ad2ca03
Showing 1 changed file with 5 additions and 5 deletions.
10 changes: 5 additions & 5 deletions arc/scheduler.py
Original file line number Diff line number Diff line change
Expand Up @@ -1121,11 +1121,11 @@ def run_conformer_jobs(self, labels: Optional[List[str]] = None):
else:
# Run the combinatorial method w/o fitting a force field.
n_confs = self.n_confs if self.species_dict[label].multi_species is None else 1
self.species_dict[label].generate_conformers(
n_confs=n_confs,
e_confs=self.e_confs,
plot_path=os.path.join(self.project_directory, 'output', 'Species',
label, 'geometry', 'conformers'))
self.species_dict[label].generate_conformers(n_confs=n_confs,
e_confs=self.e_confs,
plot_path=os.path.join(self.project_directory, 'output', 'Species',
label, 'geometry', 'conformers'),
)
self.process_conformers(label)
# TSs:
elif self.species_dict[label].is_ts \
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