OpenFreeEnergy / OpenFreeEnergy/openfe
[ SepTop ] : Add tests for SAMS and independent lambda sampling
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Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Only HREX is currently tested for the SepTop protocol, add tests for other sampling options.
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
No file or test path is named. Start by locating the existing HREX tests for the SepTop protocol and inspect how sampling options are selected. Add equivalent coverage for SAMS and independent lambda sampling, then run the relevant SepTop test suite to confirm both options are exercised.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- testing
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 45/100