OpenFreeEnergy / OpenFreeEnergy/openfe
Settle down on recommendation for repeats
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Follow up from https://github.com/OpenFreeEnergy/openfe/pull/340/
(possibly a gufe issue, but being raised here because that's where the docs are being added)
Our current recommendation is that Protocols do repeats within a ProtocolDAG (as per the equilibrium RFE Protocol). However, the NEQ protocol takes a very different approach to this. The question is - should we have a recommendation / preference here, if so, how do we reconcile this difference between Protocols?
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 with PR #340 and the documentation being added there. Compare how the equilibrium RFE Protocol and the NEQ protocol handle repeats within a ProtocolDAG, including whether the question belongs in gufe. Done means the project has a settled recommendation and the documentation reflects it consistently.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- documentation
- Issue type
- Documentation
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100