OpenFreeEnergy / OpenFreeEnergy/feflow
Setup Unit should work with different integrators
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
Right now the way we have the SetupUnit implemented only really works for the NEQ cycling protocol. The idea is that this unit can be re-used in different protocols, we need to find a way to either set up the integrator programatically in a smart way, or maybe have a different API point (or unit?) where the integrator is configured.
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 SetupUnit in feflow/protocols/nonequilibrium_cycling.py around line 279 and read how it configures the integrator for the NEQ cycling protocol. Compare that behavior with the intended reuse of SetupUnit in other protocols. Done means defining and documenting an integrator configuration approach or API that works beyond NEQ cycling.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100