OpenFreeEnergy / OpenFreeEnergy/feflow
Test against lastest OpenFF release instead of GAFF
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
Due to the compatibility issues with the GAFF parameters in latest ambertools, and openmmforcefields temporarily dropping support for it. See for example https://github.com/openmm/openmmforcefields/issues/327 . It is probably advisable to change the tests to use the latest OpenFF release instead of relying on GAFF to have a fully set of tests working in the CI.
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
Locate the tests and CI configuration that currently select GAFF, then review how the latest OpenFF release is specified. Update the test dependency or parameter choice so the suite no longer relies on GAFF, and run the affected tests and CI checks to confirm they pass with the latest OpenFF release.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- ci-cd, testing-qa
- Issue type
- Refactor
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100