OpenFreeEnergy / OpenFreeEnergy/openfe
Add GPU tests for system parameterized with `espaloma`
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- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Ideally, we should check more things, like if the partial charges made it through, etc.. I'm ok with this as a smoke test, but we should raise a separate issue to try it out in a production setting.
Originally posted by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1450#discussion_r2400881305
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 the existing tests for systems parameterized with espaloma and the project's GPU test configuration. Add GPU smoke-test coverage for this parameterization, then verify that the tests run successfully and establish whether partial charges are preserved.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- testing-qa
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100