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Commits on May 8, 2024

• Enable allow_pickle to be able to specify splits.

  brian8128

  committed
  0d641c8

Commits on Jan 24, 2024

• added dataset for Genentech Torsion scans

  stefdoerr

  committed
  d8b2449

Commits on Jan 16, 2024

• Merge remote-tracking branch 'origin/main' into custom_dataset

  RaulPPelaez

  committed
  592ca86

Commits on Dec 18, 2023

• Add copyright notice to every python script

  RaulPPelaez

  committed
  d006ca1

Commits on Dec 14, 2023

• Merge remote-tracking branch 'origin/main' into custom_dataset

  RaulPPelaez

  committed
  1e9bcca

Commits on Dec 12, 2023

• Mark Transformer as deprecated (torchmd#240)

  Show description for 9cbae63
  RaulPPelaez

  authored
  9cbae63

Commits on Oct 20, 2023

• Remove read_as_hdf5 option from Custom.

  Show description for 49bfac5
  RaulPPelaez

  committed
  49bfac5

Commits on Sep 6, 2023

• Updating to Lightning 2.0 (torchmd#210)

  Show description for ac16c09
  RaulPPelaez

  authored
  ac16c09

Commits on Jan 24, 2023

• Fix deprecated usage of np.int with numpy>1.23

  RaulPPelaez

  committed
  428437e

Commits on Aug 23, 2022

• fixes

  stefdoerr

  committed
  dbd4d3f

• cleanup the extra argument passing to dataset classes

  stefdoerr

  committed
  5cd138c

Commits on Jun 3, 2022

• add comments for the atomic masses origin

  stefdoerr

  committed
  f2b945d

• reduce the dependencies of torchmd-net

  stefdoerr

  committed
  fb206a5

Commits on May 21, 2022

• Prefer command line args over config file

  PhilippThoelke

  committed
  b44238c

• Handle double specified load_model

  PhilippThoelke

  committed
  0191427

Commits on Sep 8, 2021

• Allow standardize option with atomref prior

  PhilippThoelke

  committed
  62110a1

Commits on Sep 2, 2021

• Add tests for make_splits

  PhilippThoelke

  committed
  e9082c1

Commits on Jul 27, 2021

• Black formatting

  PhilippThoelke

  committed
  cdeba74

Commits on Jul 12, 2021

• Raise error on broken config files

  PhilippThoelke

  committed
  342694b

Commits on Jun 8, 2021

• Fix data split type

  PhilippThoelke

  committed
  c82801e

• Remove unused import

  PhilippThoelke

  committed
  98127e8

• Adjust size checks

  PhilippThoelke

  committed
  46df7cb

• Add check for negative split size

  PhilippThoelke

  committed
  8e5c73d

Commits on May 26, 2021

• Allow integer data split sizes

  PhilippThoelke

  committed
  5e034a2

Commits on May 17, 2021

• Fix model loading

  PhilippThoelke

  committed
  c2dfdf8

Commits on May 14, 2021

• Formatting

  PhilippThoelke

  committed
  a74005d

Commits on May 11, 2021

• Include num nodes in DDPPlugin

  PhilippThoelke

  committed
  af5bd31

Commits on May 4, 2021

• Redo test set evaluation

  PhilippThoelke

  committed
  d646d70

Commits on Apr 29, 2021

• Allow multiple required metrics in CSVLogger

  PhilippThoelke

  committed
  9bef6b8

• Better logging and testing in PL 1.3.0

  PhilippThoelke

  committed
  0586a91

Commits on Apr 21, 2021

• Organize package and setup.py

  PhilippThoelke

  committed
  d2f328c

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