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Add BayesWHAM driver and configuration examples#33

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arminshzd wants to merge 7 commits intoreweightfrom
codex/implement-bayeswham-algorithm-in-bwham.py
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Add BayesWHAM driver and configuration examples#33
arminshzd wants to merge 7 commits intoreweightfrom
codex/implement-bayeswham-algorithm-in-bwham.py

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Summary

  • add a BayesWHAM driver that reuses the WHAM ingestion/iteration logic with Bayesian resampling for 1D and 2D trajectories
  • expose a YAML configuration builder and CLI entry point plus library exports
  • document BayesWHAM usage alongside a sample configuration file

Testing

  • PYTHONPATH=src python -m pywham.bwham examples/bwham_config.yaml (interrupted for time)

Codex Task

arminshzd and others added 6 commits December 8, 2025 10:30
…g-for-bayeswham

Add auxiliary data output to BayesWHAM
…The aux output now tracks the discarded sampels as well to prevent mismatch between the number of samples between the original and the aux cv trajs.
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