ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Receiving `KeyError: 3` during ARC Restart
Open
Nobody has claimed this yet.
- #634 by @calvinp0 — closed without merging
Type: Bug
- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
Describe the bug
After the error received in #631, I attempted an arcrestart and get the following error
Traceback (most recent call last):
File "/home/calvin.p/Code/ARC//ARC.py", line 69, in <module>
main()
File "/home/calvin.p/Code/ARC//ARC.py", line 65, in main
arc_object.execute()
File "/home/calvin.p/Code/ARC/arc/main.py", line 583, in execute
fine_only=self.fine_only,
File "/home/calvin.p/Code/ARC/arc/scheduler.py", line 486, in __init__
self.schedule_jobs()
File "/home/calvin.p/Code/ARC/arc/scheduler.py", line 502, in schedule_jobs
self.run_conformer_jobs()
File "/home/calvin.p/Code/ARC/arc/scheduler.py", line 1050, in run_conformer_jobs
self.process_conformers(label)
File "/home/calvin.p/Code/ARC/arc/scheduler.py", line 1752, in process_conformers
conformer=i,
File "/home/calvin.p/Code/ARC/arc/scheduler.py", line 833, in run_job
self.save_restart_dict()
File "/home/calvin.p/Code/ARC/arc/scheduler.py", line 3472, in save_restart_dict
+ [self.job_dict[spc.label]['tsg'][get_i_from_job_name(job_name)].as_dict()
File "/home/calvin.p/Code/ARC/arc/scheduler.py", line 3471, in <listcomp>
for job_name in self.running_jobs[spc.label] if 'conformer' in job_name] \
KeyError: 3
Attached is the restart file.
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First steps
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- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by reproducing arcrestart with the attached restart.zip, then inspect arc/scheduler.py around save_restart_dict(), run_job(), and process_conformers() using the traceback. Confirm why the conformer lookup reaches a missing key and verify that restarting no longer raises KeyError: 3.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100