OpenFreeEnergy / OpenFreeEnergy/openfe
Replace `without_oechem` with the OFF toolkit_registry_manager?
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- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
The toolkit_registry_manager is now no longer a private method, it might make sense for us to use it directly now? (I'm using it in #598 for partial charge generation control, but kept without_oechem for the main protocol stuff).
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 comparing the existing without_oechem uses with the now-public toolkit_registry_manager, including the main protocol code and the partial-charge work in #598. Determine which uses can be migrated while preserving the main protocol behavior; done means the replacement is consistent and the relevant tests pass.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Refactor
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100