OpenFreeEnergy / OpenFreeEnergy/openfe
Make toolkit registry choice optional
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Follow up from #479
We need to be able to have user selectable backends for our protocols. That way folks can eventually choose to use oechem if it's got benefits for them (charges etc...).
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 by reading the follow-up issue #479 and tracing how the toolkit registry is currently selected for protocols. Define the supported user-selectable backend behavior and confirm that users can choose alternatives such as oechem where applicable.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100