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Don't report convergence for IRC species
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They were spawned by ARC to check a TS. They always "fail" in the classic meaning, since we don't attempt to compute freq/sp for them. It confuses the user to see failed species in an otherwise successful run
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alongd committed Oct 2, 2023
1 parent 82d915d commit f172f0a
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Showing 2 changed files with 2 additions and 2 deletions.
2 changes: 1 addition & 1 deletion arc/main.py
Original file line number Diff line number Diff line change
Expand Up @@ -711,7 +711,7 @@ def summary(self) -> dict:
if output['convergence']:
status_dict[label] = True
logger.info(f'Species {label} converged successfully\n')
else:
elif not label.startswith('IRC_'):
status_dict[label] = False
job_type_status = {key: val for key, val in self.output[label]['job_types'].items()
if key in self.job_types and self.job_types[key]}
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2 changes: 1 addition & 1 deletion arc/scheduler.py
Original file line number Diff line number Diff line change
Expand Up @@ -2921,7 +2921,7 @@ def check_all_done(self, label: str):
logger.info(f'\nAll jobs for species {label} successfully converged. '
f'Run time: {self.species_dict[label].run_time}')
# Todo: any TS which did not converged (any rxn not calculated) should be reported here with full status: Was the family identified? Were TS guesses found? IF so, what's wrong?
elif not self.species_dict[label].is_ts or self.species_dict[label].ts_guesses_exhausted:
elif (not self.species_dict[label].is_ts or self.species_dict[label].ts_guesses_exhausted) and not label.startswith('IRC_'):
job_type_status = {key: val for key, val in self.output[label]['job_types'].items()
if key in self.job_types and self.job_types[key]
and (key != 'irc' or self.species_dict[label].is_ts)}
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