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Reset species output paths when deleting all species jobs (#686)
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When we `delete_all_species_jobs`, for example after switching a TS
guess to something better and we no longer need the sp, freq, etc jobs
of the previous TS, we must also reset the `output` dict of the
`Scheduler` object, so that all paths are empty. Note that for `irc` we
have two paths, forward and reverse, so we treat it differently (see
[here
](https://github.com/ReactionMechanismGenerator/ARC/blob/main/arc/scheduler.py#L101)the
structure of the output dict)
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alongd committed Aug 10, 2023
2 parents bffe8db + 864e5fe commit d9c75c1
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1 change: 1 addition & 0 deletions arc/scheduler.py
Original file line number Diff line number Diff line change
Expand Up @@ -3381,6 +3381,7 @@ def delete_all_species_jobs(self, label: str):
logger.info(f'Deleted job {job_name}')
job.delete()
self.running_jobs[label] = list()
self.output[label]['paths'] = {key: '' if key != 'irc' else list() for key in self.output[label]['paths'].keys()}

def restore_running_jobs(self):
"""
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