OpenFreeEnergy / OpenFreeEnergy/feflow
Integrate REST capable HTF from perses into FEflow
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- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
We need to integrate the REST HTF object into feflow such that it can be used by the current protocols.
This implies reviewing the settings and probably refactoring the different HTFs (HybridTopologyFactory and RESTCapableTopologyFactory) in a more factory-method pattern.
The current implementation lives in https://github.com/choderalab/perses/blob/7eaa1626c7c935f9cc4156f9a53ced3694b40bf0/perses/annihilation/relative.py#L2701
Contributor guide
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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 RESTCapableTopologyFactory implementation in perses/annihilation/relative.py around line 2701, then inspect feflow’s settings and current protocols. Determine how HybridTopologyFactory and RESTCapableTopologyFactory should fit a factory-method pattern; done means the REST HTF can be used by the current protocols.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 28/100