Implementation of offline free energy estimator

choderalab / chiron

Differentiable Markov Chain Monte Carlo

https://github.com/choderalab/chiron/wiki

MIT License

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Implementation of offline free energy estimator #17

Closed wiederm closed 7 months ago

wiederm commented 7 months ago

Description

Moves the logic of the offline free energy estimate to a separate class.

Todos

[x] Outline MBAREstimate class
[x] Update tests

Status

[x] Ready to go

codecov-commenter commented 7 months ago

Codecov Report

Merging #17 (0d7c944) into multistage (c50ff8c) will decrease coverage by 0.93%. The diff coverage is 71.69%.

:exclamation: Current head 0d7c944 differs from pull request most recent head f3340a3. Consider uploading reports for the commit f3340a3 to get more accurate results

Additional details and impacted files