OpenFreeEnergy / OpenFreeEnergy/feflow
Alchemical settings migration
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
So far the AlchemicalSettings object lives in openfe. We should migrate this object and separate it into a base alchemical settings object that has settings that can be shared across the different protocols, and other objects with alchemical settings that are specific to the protocols.
Noted in https://github.com/choderalab/feflow/pull/4#discussion_r1356071650
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 with openfe/protocols/openmm_rfe/equil_rfe_settings.py and inspect the AlchemicalSettings object referenced in the issue. Read the linked feflow pull request discussion for the proposed separation, then identify which settings are shared across protocols and which are protocol-specific. Done means the object is migrated and split into a shared base settings object plus protocol-specific alchemical settings objects.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Refactor
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100