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Reduced potential update #13

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merged 4 commits into from
Dec 28, 2023

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chrisiacovella
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@chrisiacovella chrisiacovella commented Dec 27, 2023

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

  • Should number of moves be moved to the run function, to match Langevin?

Status

  • Ready to go

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codecov-commenter commented Dec 27, 2023

Codecov Report

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

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@wiederm wiederm left a comment

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The units were handeled inconsistently, this PR solves this neatly.
The example is also instructive, I think we can merge this.

@wiederm wiederm merged commit 2133efc into choderalab:main Dec 28, 2023
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3 participants