OpenFreeEnergy / OpenFreeEnergy/openfe
openmm_rfe: add tests for expected file outputs
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- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
#594 shows that we're not properly testing that files are produced in a known structure. We should have a test that defines a schema of files produced by a successful run.
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 reading issue #594 and locating the openmm_rfe successful-run path and its existing tests. Define the expected output-file schema from that run, then add coverage that verifies produced files match the schema.
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
- Mostly clear
- Newbie friendliness
- 45/100