OpenFreeEnergy / OpenFreeEnergy/openfe
Allow for n_replicas < lambda windows case + tighten up the n_replicas != lambda windows for repex & independent
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Follow up from #125
Our benchmarks for now are going to have n replicas == n lambda windows, but we should be able to support the case where that's not the case (i.e. that's one of the advantages of sams).
Tests should be added to check that those code branches are all good.
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 reading the follow-up in #125 and locating the repex and independent code paths. Trace how replica counts and lambda windows are paired, then add tests covering n_replicas < lambda windows and the existing unequal-count cases; done means those branches are supported and tested.
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
- 30/100