ReactionMechanismGenerator / ReactionMechanismGenerator/ARC

Receiving `KeyError: 3` during ARC Restart

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#632 3 comments 0 reactions 0 assignees View on GitHub

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  • #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.

restart.zip

Contributor guide

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First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. 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

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