OpenFreeEnergy / OpenFreeEnergy/openfe-benchmarks
Refactor OpenFE Benchmarks
Open
Nobody has claimed this yet.
epic
- Dominant language
- Python
- Stars
- 13
- Forks
- 2
- Avg merge
- 2d 19h
- Merged PRs (30d)
- 8
Description
This is a joint collaboration between OpenFE and OpenFF with two goals:
- Provide a location for OpenFE benchmarking results to be stored in a unified and public place
- Provide enough documentation and instruction for OpenFF to benchmark their force fields using OpenFE infrastructure.
Project Lead: Hannah Baumann
Project Participants:
- Jennifer Clark
- Josh Horton
Contributor guide
No contributing guide indexed for this repository
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
The issue names no files, tests, or entry points. Start by surveying the repository and its current benchmark storage and documentation, then define completion against the two stated goals: a unified public results location and usable instructions for OpenFF force-field benchmarking with OpenFE infrastructure.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- data, documentation
- Issue type
- Refactor
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100