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Fixed error related to lingering KFFiles when rerunning jobs #247

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merged 1 commit into from
May 28, 2024
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Fixed error related to lingering KFFiles when rerunning jobs #247

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5 changes: 5 additions & 0 deletions src/tcutility/job/ams.py
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Original file line number Diff line number Diff line change
Expand Up @@ -180,6 +180,11 @@ def _setup_job(self):
'''
os.makedirs(self.rundir, exist_ok=True)

for file in os.listdir(self.rundir):
p = os.path.join(self.rundir, file)
if p.endswith('.rkf'):
os.remove(p)

if not self._molecule and not self._molecule_path and 'atoms' not in self.settings.input.ams.system:
log.error(f'You did not supply a molecule for this job. Call the {self.__class__.__name__}.molecule method to add one.')
return
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