OpenFreeEnergy / OpenFreeEnergy/openfe
`set_and_check_new_positions` warning isn't very helpful
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
The warning refers to global atoms so it's hard for users to map them back to the component. It might be good to map it back to the component residues.
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 locating the set_and_check_new_positions entry point and inspect how its warning currently identifies global atoms. Determine how those atoms can be mapped to component residues, then update the warning so users can make that connection; the work is done when the warning identifies the relevant component residues instead of only global atoms.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 58/100