OpenFreeEnergy / OpenFreeEnergy/openfe
improve restraints settings validation
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
A few things came up during the pydantic v2 migration that we decided were out of scope for that PR, and should be addressed as a follow-up:
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 reviewing the linked discussions in PR #1535, especially the notes on guest/host atom validation and custom array quantities. Update the restraints settings validation for those two areas, with completion defined by addressing each checklist item and matching the decisions in the linked discussions.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100