OpenFreeEnergy / OpenFreeEnergy/openfe
Hybrid Samplers don't require the HTF
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
The hybrid samplers all take in the HTF in their constructions, but they only really need the hybrid system and the hybrid positions.
We should just change them to take in those two things instead, this would make it a lot easier to have an execution unit (since serializing the whole HTF is difficult).
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
No files, tests, or entry points are identified in the issue. Locate the hybrid sampler constructors and their callers first, then verify that each sampler accepts only the hybrid system and hybrid positions and that the relevant execution-unit serialization path no longer requires the HTF.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Refactor
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100