ReactionMechanismGenerator / ReactionMechanismGenerator/ARC

Receiving KeyError: '1' when attempting `arcrestart`

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#624 4 comments 0 reactions 0 assignees View on GitHub

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Type: Bug
Dominant language
Python
Stars
51
Forks
25
Avg merge
4d 5h
Merged PRs (30d)
15

Description

Describe the bug
Fails to restart - reports this in the traceback

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 500, in schedule_jobs
    self.run_conformer_jobs()
  File "/Local/ce_dana/Code/ARC/arc/scheduler.py", line 1048, in run_conformer_jobs 
    self.process_conformers(label)
  File "/Local/ce_dana/Code/ARC/arc/scheduler.py", line 1748, in process_conformers 
    conformer=i,
  File "/Local/ce_dana/Code/ARC/arc/scheduler.py", line 831, in run_job
    self.save_restart_dict()
  File "/Local/ce_dana/Code/ARC/arc/scheduler.py", line 3468, in save_restart_dict  
    + [self.job_dict[spc.label]['tsg'][get_i_from_job_name(job_name)].as_dict()
  File "/Local/ce_dana/Code/ARC/arc/scheduler.py", line 3467, in <listcomp>
    for job_name in self.running_jobs[spc.label] if 'conformer' in job_name] \
KeyError: 1

How to reproduce
A 20 reaction list input file that I attempted to restart after the initial failed run

Additional context
Maybe all these are related? #622 #623

Here is the restart file
restart.zip

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First steps

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  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Start in arc/scheduler.py at save_restart_dict (around line 3468), then trace the running_jobs and job_dict data passed through run_job and process_conformers. Reproduce with the attached restart.zip and 20-reaction input, and compare related issues #622 and #623. Done means arcrestart completes without the reported KeyError.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
tooling
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
35/100

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