OpenFreeEnergy / OpenFreeEnergy/openfe
improve quickrun testing to include writing output files
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
as previously noted in a TODO here: https://github.com/OpenFreeEnergy/openfe/blob/cd17b547b65d53a647aa8f03d78fd6dc5671cc9f/src/openfecli/tests/commands/test_quickrun.py#L44-L45
I'm thinking we can use behavior similar to gufe tests' WriterUnit: https://github.com/OpenFreeEnergy/gufe/blob/f4a8f51395c395dc41a058d14a0eddfdeeb7791f/gufe/tests/test_protocoldag.py#L13-L14
This will allow us to more rigorously tests our quickrun execution and resuming.
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 in src/openfecli/tests/commands/test_quickrun.py at the TODO near lines 44-45, then review gufe's WriterUnit example in gufe/tests/test_protocoldag.py. Run the quickrun tests and add coverage that writes output files, including execution and resuming behavior.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- cli, testing
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 68/100