OpenFreeEnergy / OpenFreeEnergy/openfe
Review `system_validation.get_components`'s handling of multiple solvation components
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- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Follow-up from #1561 - this method isn't amazing when dealing with multiple solvent components (e.g. a SolventComponent and a SolvatedProteinComponent).
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 inspecting system_validation.get_components and the context in issue #1561. Reproduce the behavior with multiple solvent components, including a SolventComponent and a SolvatedProteinComponent, then define completion as correct handling of these combinations.
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
- Needs clarification
- Newbie friendliness
- 35/100