OpenFreeEnergy / OpenFreeEnergy/feflow
[NEQCycling] User defined LocalEnergyMinimizer steps
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
Follow-up from today's alchemiscale call, it might be good to have user settings for SetupUnit minimizer. We can probably set things to a few hundred steps and save a ton of time.
cc @ijpulidos and @dotsdl
Contributor guide
No contributing guide indexed for this repository
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 locating SetupUnit and reading how its minimizer is currently configured. Trace the entry point used to create or run the minimizer and identify where a user-provided step count could be accepted. Done means the number of steps is configurable while the existing default behavior remains available.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100