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v2.0.4

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@jnsLs jnsLs released this 29 Sep 14:31
· 170 commits to master since this release
9d7480a

Updated documentation and requirements, minor bug fixes.

What's Changed

  • Update citations of software papers by @NiklasGebauer in #528
  • fixed md22 downloading method by @jnsLs in #530
  • Jl/fix md22 by @jnsLs in #532
  • Sh/batchwise optimizer by @Stefaanhess in #531
  • raise Exception if array is passed for energy in calculator + typehint by @Stefaanhess in #533
  • device can be specified when deploying models by @jnsLs in #544
  • fix atomic mass for aspirine lammps example by @Stefaanhess in #545
  • old field schnet data can be converted to new input dimension by @jnsLs in #550
  • fixed calculator stress bug by @jnsLs in #552
  • fixed training parameters by @jnsLs in #557
  • url for uracil data has changed by @jnsLs in #558
  • fixed device bug in tutorial 03 - clean by @jnsLs in #559
  • updated pytorch-lightning requirement by @jnsLs in #560
  • updated tutorial 1 by @Stefaanhess in #562
  • data dimensions are updated in materials tutorial by @jnsLs in #564
  • Update requirements.txt by @jnsLs in #566
  • Update setup.py by @Stefaanhess in #572
  • Update setup.py by @Stefaanhess in #573

Full Changelog: v2.0.3...v2.0.4