Code

PyTorch wrapper#5

Code

Merged

peastman merged 33 commits intoopenmm:masteropenmm/NNPOps:masterfrom raimis:pytorchraimis/NNPOps:pytorchCopy head branch name to clipboardOct 28, 2020

+1,695

Commits

Commits on Sep 28, 2020

• PyTorch wrapper for the forward pass on CPU

  

  Raimondas Galvelis

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  b74a2b8

• CMake file for the PyTorch wrapper

  

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  a8eb8e0

• Pytorch wrapper for the backward pass (not yet working)

  

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  bae1ecb

• Wrap CpuANISymmetryFunctions as a custom Pytorch class

  

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  21b88b8

• Pytorch wrapper of the backward pass

  

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  e7cf48c

Commits on Sep 29, 2020

• Simplify Pytorch wrapper

  

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  3fdc9f0

• Pytorch wrapper for the CUDA implementation

  

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  7f65603

• Fix a typo

  

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  a9a1fbd

Commits on Sep 30, 2020

• Simplfy the Pytorch wrapper

  

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  45a6031

Commits on Oct 1, 2020

• Fix the memory leak in the PyTorch wrapper

  

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  46ef01e

• Pass the box vector to the PyTorch wrapper

  

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  62206eb

Commits on Oct 5, 2020

• Merge branch 'master' into pytorch

  

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  0ea2863

Commits on Oct 6, 2020

• Unify the names of PyTorch wrapper

  

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  d94936a

• Implement integration with TorchANI via the PyTorch wrapper

  

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  524982a

• Simplify and add check to the TorchANI integration

  

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  b2b2a9e

Commits on Oct 7, 2020

• Merge branch 'master' into pytorch

  

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  4e6f226

• Rename the PyTorch wrapper component

  

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  b3c6ca4

• Add a test for TorchANISymmetryFunctions

  

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  fec2500

• Fix the serialization of TorchANISymmetryFunctions

  

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  060701b

• Add a test for the serialization of TorchANISymmetryFunctions

  

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  5cd9ab9

Commits on Oct 15, 2020

• Merge remote-tracking branch 'origin/master' into pytorch

  

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  f8b4584

Commits on Oct 21, 2020

• Add more molecules for TorchANISymmetryFunctions tests

  

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  551591b

• Update TorchANISymmetryFunctions tests to use all the molecules

  

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  bdae88f

• Improve CMake file for NNPOpsPyTorch

  

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  ee82560

• Add installation instructions for NNPOpsPyTorch

  

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  40bb2fa

• Fix the import of NNPOps in Python

  

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  df3b1ee

• Add an usage example for NNPOpsPyTorch

  

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  525153f

• Fix the import in the example

  

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  4d9fdc9

Commits on Oct 22, 2020

• Add docstrings for TorchANISymmetryFunctions

  

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  ae73034

• Add more general text about the wrapper

  

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  c5cf004

Commits on Oct 23, 2020

• Fix typo

  

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  cd86134

Commits on Oct 28, 2020

• Add a benchmark script for TorchANISymmetryFunctions

  

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  ddd222c

• Make PyTorch and NNPOps to run on the same GPU

  

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  ed3cc15