OpenFreeEnergy / OpenFreeEnergy/openfe
Document MultiStateSampler restart / recovery messages
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Folks will sometimes get error messages in the form of Potential energy is NaN after x attempts of integration with move LangevinDynamicsMove Atempting a restart...".
These may recover and folks may wonder what they mean / if they should be concerned. We should document this behaviour.
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 MultiStateSampler and the restart/recovery messages involving LangevinDynamicsMove, then read how the NaN potential-energy condition is reported. Document what the messages mean, when recovery can occur, and whether users should be concerned; done means the behavior is explained clearly for users encountering these messages.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- documentation
- Issue type
- Documentation
- Difficulty
- 2/5
- Estimated time
- 1-3 hours
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100