OpenFreeEnergy / OpenFreeEnergy/openfe
Add timemachine mapper
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
We should consider adding a wrapper around the timemachine wrapper: https://github.com/proteneer/timemachine/blob/master/timemachine/fe/atom_mapping.py
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 reviewing the linked timemachine atom_mapping.py implementation and locating the corresponding integration points in OpenFE. Clarify the wrapper's intended interface, supported behavior, and validation before implementation; done should mean the agreed mapper is integrated and covered by relevant tests.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100