OpenFreeEnergy / OpenFreeEnergy/openfe
MultistateEquilFEAnalysis.get_forward_and_reverse_analysis should return a dataclass instead of a dict
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
currently, get_forward_and_reverse_analysis() returns a dict where some values must be np arrays, and others must be Quantitys. Making this a dataclass or similar would make type hints actually very useful, instead of having to ignore them like we do here:
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 MultistateEquilFEAnalysis.get_forward_and_reverse_analysis and review the linked pull request for current type-hint work. Trace its callers and tests, then verify that the result has a typed dataclass-like shape while preserving both NumPy arrays and Quantity values.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- numpy, python
- Domain
- data
- Issue type
- Refactor
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100