Code

Can compute parameter derivatives#143

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Merged

RaulPPelaez merged 6 commits intoopenmm:masteropenmm/openmm-torch:masterfrom peastman:derivativespeastman/openmm-torch:derivativesCopy head branch name to clipboardMay 22, 2024

+219-52

Commits

Commits on May 15, 2024

• Can compute parameter derivatives

  peastman

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  151c9e2

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• Fixes to CUDA implemenetation

  peastman

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  f751c65

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• Python interface for parameter derivatives

  peastman

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  0fc454b

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• Serialization of parameter derivatives

  peastman

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  e801c10

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• Improvements to tests

  peastman

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  fde51ff

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Commits on May 16, 2024

• Handle CUDA graphs correctly

  peastman

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  1d83b86

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