OpenFreeEnergy / OpenFreeEnergy/openfe
Clarify RBFE online analysis log and make sure it's available for users
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
We got a request for monitoring simulations, this is already generated as part of the MultistateSampler online analysis, but we should make sure that those log files are a) documented, b) actually recovered at the end of simulations (and not just left in temp directories).
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 locating the MultistateSampler online analysis log generation and the simulation cleanup or recovery path. Document the available RBFE analysis logs, then verify that they are recovered for users at the end of simulations rather than remaining only in temporary directories.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- documentation, observability
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100