OpenFreeEnergy / OpenFreeEnergy/feflow
Add user selection of charge backends
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
Given all the issues we're seeing with partial charge generation, we're trying to get user selection of charge backends going here: https://github.com/OpenFreeEnergy/openfe/pull/598
Once we have it fixed in equil RFE protocol, it would be good to migrate it back to other protocols.
Contributor guide
No contributing guide indexed for this repository
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 OpenFreeEnergy/openfe#598 pull request and the equil RFE protocol it addresses. Determine how user-selected charge backends are handled there, then identify the other protocols that need the same migration. Done means selection works in the equil RFE protocol and the behavior has been migrated to the remaining protocols.
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
- Needs clarification
- Newbie friendliness
- 25/100