choderalab / chiron

Differentiable Markov Chain Monte Carlo
https://github.com/choderalab/chiron/wiki
MIT License
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Reduced potential update #13

Closed chrisiacovella closed 7 months ago

chrisiacovella commented 7 months ago

Description

This refers to issue #12 . Units were being attached inside of the thermodynamic state init function to temperature; thus if temperature was passed as a unit quantity, the code would fail.

This PR adds in validation of the inputs and will raise an exception if units are not attached or have the incompatible units.

Questions

codecov-commenter commented 7 months ago

Codecov Report

Merging #13 (038e246) into main (3a0676d) will increase coverage by 0.25%. The diff coverage is 100.00%.

Additional details and impacted files