OpenFreeEnergy / OpenFreeEnergy/feflow
refactor HTF `softcore_LJ` to understand literals instead of bools
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- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
We have been using Literal['gapsys', 'beutler'] in our AlchemicalSettings object. We probably want to handle this types directly in the HybridTopologyFactory class as well, instead of having to do things like
if alchem_settings.softcore_LJ.lower() == 'gapsys':
softcore_LJ_v2 = True
elif alchem_settings.softcore_LJ.lower() == 'beutler':
softcore_LJ_v2 = False
In the end we probably want to have an HTF object that is extensible for using different softcore potential functions in a friendly intuitive way.
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Research direction
Start by reading the HybridTopologyFactory and AlchemicalSettings implementations, especially the existing softcore_LJ conversion shown in the issue. Determine how literal values should flow through HTF and what extensibility for additional softcore potential functions requires; done means HTF no longer relies on boolean conversion and supports the intended literal-based interface.
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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