OpenFreeEnergy / OpenFreeEnergy/openfe
RFE Protocol uses stateA / stateB from the mappings instead of the provided ChemicalSystems
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
We're using SMCs from the mappings intead of the Components, which can be rather dangerous.
We need to:
- Make sure the mapping SMCs match the ChemicalSystem Components
- Use the ChemicalSystem SMCs
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 at the RFE Protocol handling of stateA and stateB, then trace how mapping SMCs and the provided ChemicalSystem Components are obtained. Compare the two sources and identify the existing protocol tests or entry points covering this path. Done means mismatches are detected and the protocol uses the ChemicalSystem SMCs.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100