OpenFreeEnergy / OpenFreeEnergy/openfe
BespokeFit interface
Open
Nobody has claimed this yet.
cli
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Could we make it easier for users of the CLI to use bespoke force fields by extending the CLI to use a local bespoke force field in the protocol?
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 tracing the CLI path for configuring force fields and the protocol representation used for bespoke force fields. Determine how a local bespoke force field should be supplied and passed through the protocol; done means the CLI supports that workflow and its behavior is covered by tests.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- cli
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100