OpenFreeEnergy / OpenFreeEnergy/openfe
Partial charge assignment fails to limit the thread number to 1.
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cli
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
I'm bulk assigning partial charges using the CLI with plan-rbfe-network and finding that the thread usage is more than 1 more core during sqm calls. It seems like for some reason the thread limiting is not working as intended?
Contributor guide
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
Start by reproducing partial-charge assignment through the CLI with plan-rbfe-network and observe thread usage during SQM calls. Trace the thread-limit handling for this workflow and verify that the completed change keeps SQM execution to one core, ideally with a regression check for the reported case.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- cli, performance
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 32/100