OpenFreeEnergy / OpenFreeEnergy/feflow
Failing `test_unsampled_endstate_energies_GPU` test
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- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
https://github.com/choderalab/feflow/actions/runs/10568741783/job/29280367490#step:12:229
CustomBondForce -- og: 1.202564209842656,
hybrid: 1.2026857999595004
This isn't "close enough", do we need to relax that check or do we expect an absolute difference less than 0.000122
Contributor guide
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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 with the linked GitHub Actions run and locate the test_unsampled_endstate_energies_GPU test. Compare the reported CustomBondForce values with the test's current tolerance and determine whether the difference is expected. Done means the test's check reflects an established expected tolerance and passes reliably on GPU runs.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- testing-qa
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100