OpenFreeEnergy / OpenFreeEnergy/openfe
PlainMDProtocolUnit uses `nc` as the trajectory file path key but returns an XTC trajectory
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Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
The use of the nc key is a historical artifact from the Protocols that use the multistatereporter and return a NetCDF file.
This is relativelly harmless since it's internal API, however for OpenFE 2.0 (or earlier) we should rename this key to something like trajectory.
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
Locate PlainMDProtocolUnit and trace all uses of the nc trajectory-path key. Check how the XTC trajectory is returned and identify related tests or consumers; the change is done when the internal key is consistently renamed to trajectory without breaking those uses.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend-api-design
- Issue type
- Refactor
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100