ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Receiving KeyError: '1' when attempting `arcrestart`
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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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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