Describe the bug
Running an input.yml file produced this error
Traceback (most recent call last):
File "/Local/ce_dana/Code/ARC//ARC.py", line 69, in <module>
main()
File "/Local/ce_dana/Code/ARC//ARC.py", line 65, in main
arc_object.execute()
File "/Local/ce_dana/Code/ARC/arc/main.py", line 583, in execute
fine_only=self.fine_only,
File "/Local/ce_dana/Code/ARC/arc/scheduler.py", line 484, in __init__
self.schedule_jobs()
File "/Local/ce_dana/Code/ARC/arc/scheduler.py", line 537, in schedule_jobs
self.determine_most_stable_conformer(label) # also checks isomorphism
File "/Local/ce_dana/Code/ARC/arc/scheduler.py", line 2001, in determine_most_stable_conformer
self.troubleshoot_conformer_isomorphism(label=label)
File "/Local/ce_dana/Code/ARC/arc/scheduler.py", line 3348, in troubleshoot_conformer_isomorphism
conformer=conformer,
File "/Local/ce_dana/Code/ARC/arc/scheduler.py", line 770, in run_job
if level_of_theory is not None and level_of_theory.args is not None:
AttributeError: 'str' object has no attribute 'args
How to reproduce
I believe it was this reaction in my input.yml
Describe the bug Running an input.yml file produced this error
How to reproduce I believe it was this reaction in my input.yml
Expected behavior A clear and concise description of what you expected to happen.
change in the code:
if level theory is not None
toif isinstance(level_of_theory, Level)