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Commits on May 5, 2021

• Revert "Only log on rank zero"

  Show description for a4efde7
  PhilippThoelke

  committed
  a4efde7

• Only log on rank zero

  PhilippThoelke

  committed
  96775d9

• Implement model loader for training continuation

  PhilippThoelke

  committed
  ee962d7

• Fix activation function typo

  PhilippThoelke

  committed
  9930878

• Implement load_model

  PhilippThoelke

  committed
  29ef84c

Commits on May 4, 2021

• Sync logged values accross processes

  PhilippThoelke

  committed
  85df92f

• Keep tensors on the same device

  PhilippThoelke

  committed
  29447a5

• Update comment

  PhilippThoelke

  committed
  909d86f

• Redo test set evaluation

  PhilippThoelke

  committed
  d646d70

Commits on Apr 29, 2021

• Detach training process

  PhilippThoelke

  committed
  54b4221

• Allow multiple required metrics in CSVLogger

  PhilippThoelke

  committed
  9bef6b8

• Better logging and testing in PL 1.3.0

  PhilippThoelke

  committed
  0586a91

Commits on Apr 26, 2021

• Correct error message

  PhilippThoelke

  committed
  06c105a

• Better error for too high atom_filter

  PhilippThoelke

  committed
  191b622

• Fix atom filter assertion

  PhilippThoelke

  committed
  e54f2e2

• Change atom filter default to -1

  PhilippThoelke

  committed
  5264ded

Commits on Apr 24, 2021

• Now works with PyTorch Lightning version 1.3.0

  PhilippThoelke

  committed
  d0ecc3e

Commits on Apr 23, 2021

• Merge pull request torchmd#9 from compsciencelab/cg_dataset

  Show description for fe20bf6
  PhilippThoelke

  authored
  fe20bf6

• Add maximum atomic number argument

  PhilippThoelke

  committed
  52a835e

• Minor changes

  PhilippThoelke

  committed
  7890832

• Separate class for output network

  PhilippThoelke

  committed
  0273120

• Minor change

  PhilippThoelke

  committed
  5e4c3bc

Commits on Apr 22, 2021

• Implement custom dataset with energy + forces

  PhilippThoelke

  committed
  6ead812

• Merge branch 'main' into cg_dataset

  PhilippThoelke

  committed
  bf27db2

• Merge pull request torchmd#8 from compsciencelab/atom_filter

  Show description for 6a6af97
  giadefa

  authored
  6a6af97

• Implement atom filter in output network

  PhilippThoelke

  committed
  a3ae92c

• New CG dataset [WIP]

  PhilippThoelke

  committed
  f4ff1ca

• Merge pull request torchmd#7 from compsciencelab/ani1

  Show description for 79b6284
  PhilippThoelke

  authored
  79b6284

Commits on Apr 21, 2021

• Update README.md

  PhilippThoelke

  authored
  ac7a338

• Add dataset in example .yaml

  PhilippThoelke

  committed
  14c5c18

• Add ANI1 example script

  PhilippThoelke

  committed
  947e9f2

• Update examples

  PhilippThoelke

  committed
  909a973

• Merge branch 'main' into ani1

  PhilippThoelke

  committed
  96089f6

• Update README.md

  PhilippThoelke

  authored
  76870aa

• More detailed installation instructions

  PhilippThoelke

  committed
  ecbc98e

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