ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Using bruteforce torsional scans blocks up servers storange and queue
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
Describe the bug
When running directed rotor jobs with the brute force (opt & sp) keywords, arc submits all jobs at once, and not checking convergence. This leads to issues with the queue getting over-filled, (which leads to jobs not running, and in general impolite towards other users), and (since jobs are not checked and deleted), the files generated by one job is enough to reach disk quota.
How to reproduce
Run jobs with any lot and with species with > 1 torsions:
species:
- label: your spc
smiles: your spc
directed_rotors:
brute_force_sp:
- - all
Expected behavior
Either define how many jobs can run simultaneously, or run them one by one.1
Contributor guide
No contributing guide indexed for this repository
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Reproduce the issue with the provided directed_rotors.brute_force_sp configuration on a species with more than one torsion. Trace the directed rotor job-submission entry point and how convergence and generated files are handled. Done means brute-force jobs are bounded or serialized, convergence is checked, and unnecessary files do not fill the queue or disk quota.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 48/100