Code

Batched NNs for TorchANI#13

Code

Merged

raimis merged 24 commits intoopenmm:masteropenmm/NNPOps:masterfrom raimis:batchedNNraimis/NNPOps:batchedNNCopy head branch name to clipboardOct 1, 2021

+401-36

Commits

Commits on Oct 15, 2020

• Implement TorchANIBatchedNNs

  

  Raimondas Galvelis

  committed
  d821ddf

• Add a benchmark script for TorchANIBatchedNNs

  

  Raimondas Galvelis

  committed
  6536eae

Commits on Oct 16, 2020

• Disalbe unnecessary derivatives in TorchANIBachedNNs

  

  Raimondas Galvelis

  committed
  97dd1f6

Commits on Oct 29, 2020

• Merge branch 'master' into batchedNN

  

  Raimondas Galvelis

  committed
  63ca4ee

• Move the files to pytorch directory

  

  Raimondas Galvelis

  committed
  336bfe6

• Add test for TorchANIBatchedNN

  

  Raimondas Galvelis

  committed
  5fe5973

• Add file headers

  

  Raimondas Galvelis

  committed
  d7aa121

• Make TorchANIBatchedNN to accept atomic number for consistency

  

  Raimondas Galvelis

  committed
  5eb324e

• Uniform the name of TorchANIBarchedNN

  

  Raimondas Galvelis

  committed
  905cba0

• Fix a molecule path

  

  Raimondas Galvelis

  committed
  4dfbcb3

• Install BatchedNN.py and update imports

  

  Raimondas Galvelis

  committed
  0095e62

• Simplify TorchANIBatchedNN.__init__

  

  Raimondas Galvelis

  committed
  299b030

• Update BenchmarkBatchedNN.py

  

  Raimondas Galvelis

  committed
  1f6e985

Commits on Nov 3, 2020

• Implement BachedLinear

  

  Raimondas Galvelis

  committed
  7e0f281

Commits on Nov 4, 2020

• Unify the names of BatchedNN

  

  Raimondas Galvelis

  committed
  52b4d75

• Clean up BatchedNN

  

  Raimondas Galvelis

  committed
  be29ad1

Commits on May 26, 2021

• Merge branch 'master' into batchedNN

  

  Raimondas Galvelis

  committed
  6bdc48b

Commits on Sep 30, 2021

• Merge branch 'master' into batchedNN

  

  Raimondas Galvelis

  committed
  216dc35

• Update paths and the build system after merging

  

  Raimondas Galvelis

  committed
  fc47e46

• Fix the test of BatchedNN

  

  Raimondas Galvelis

  committed
  930dee7

• Update the documenation

  

  Raimondas Galvelis

  committed
  9899211

• Move the documentaiton

  

  Raimondas Galvelis

  committed
  5bee22c

• Update the test tolerances

  

  Raimondas Galvelis

  committed
  2a6509b

• Update the benchmark script

  

  Raimondas Galvelis

  committed
  1b4acae