OpenFreeEnergy / OpenFreeEnergy/openfe
Using SAMS fails on analysis step get_forward_and_reverse_analysis due to unequal sample counts
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- Dominant language
- Python
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- 331
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- Avg merge
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- Merged PRs (30d)
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Description
When simulation_settings.sampler_method = 'sams', runs crash when the get_forward_and_reverse_analysis method of MultistateEquilFEAnalysis is called because of unequal sample counts in the lambda states. I updated the code to handle this situation by taking variable sized chunks for each lambda state that correspond to the specific analysis fractions for each state, and I can submit a PR. But I was wondering if there is a theoretical reason for requiring equal sample counts.
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Research direction
Read openfe/protocols/openmm_utils/multistate_analysis.py around get_forward_and_reverse_analysis and lines 291-292, then trace how SAMS produces unequal sample counts across lambda states. Determine whether equal counts are theoretically required and validate the analysis behavior with variable-sized chunks; done means the SAMS analysis no longer crashes or the requirement is documented with a clear rationale.
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Assessment
- Tech stack
- python
- Domain
- data
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100