Skip to content

Commit

Permalink
Updated args['trsh'] if condition (#721)
Browse files Browse the repository at this point in the history
When a scan job was being troubleshooted, it was not removing the scan
resolution troubleshoot correctly prior to writing the input gaussian
file. This change in the code ensures that it will be removed correctly
later in the code.
  • Loading branch information
calvinp0 authored Dec 13, 2023
2 parents 2b5e18d + dccf3ca commit 5b52159
Showing 1 changed file with 10 additions and 1 deletion.
11 changes: 10 additions & 1 deletion arc/scheduler.py
Original file line number Diff line number Diff line change
Expand Up @@ -784,7 +784,16 @@ def run_job(self,
self.deduce_job_adapter(level=Level(repr=level_of_theory), job_type=job_type)
args = {'keyword': {}, 'block': {}}
if trsh:
args['trsh'] = {'trsh': trsh}
if isinstance(trsh, (str, list)):
args['trsh'] = {'trsh': trsh}
elif isinstance(trsh, dict) and 'trsh' in args:
for key, value in trsh.items():
if isinstance(args['trsh'][key], list) and isinstance(value, list) and key in args['trsh']:
args['trsh'][key].extend(value)
else:
args['trsh'][key] = value
else:
args['trsh'] = trsh
if shift:
args['shift'] = shift
if scan_trsh:
Expand Down

0 comments on commit 5b52159

Please sign in to comment.