OpenFreeEnergy / OpenFreeEnergy/openfe
Are `setup.inputs` empty?
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
I tested using setup.inputs here instead of self._inputs, but in the test they were empty.
https://github.com/OpenFreeEnergy/openfe/blob/78f01d5785dfb441dda0107abc762eb3206a6ead/src/openfe/protocols/openmm_septop/base_units.py#L1933
We should investigate this more.
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 at src/openfe/protocols/openmm_septop/base_units.py around line 1933 and compare the test's setup.inputs with self._inputs. Reproduce the reported empty-input behavior in the relevant test, then determine why the two values differ and make the behavior or test outcome consistent.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100