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@mgastegger mgastegger released this 07 Mar 18:20
· 190 commits to master since this release

Updated SchNetPack 2.0 release, which fixes a series of bugs and adds an interface to LAMMPS.

What's Changed

  • Added materials tutorial to docs index by @mgastegger in #479
  • fix bug in OMDB dataset by @Stefaanhess in #481
  • Updated MD17 download urls by @mgastegger in #483
  • Update default_run.yaml by @NiklasGebauer in #486
  • Update README.md by @Stefaanhess in #489
  • fix: LightningLoggerBase was removed in lightning 1.9 by @Stefaanhess in #491
  • fix: add support for force models in spkpredict by @Stefaanhess in #492
  • Sh/spkpredict by @Stefaanhess in #493
  • fixed dtype of materiels project dataset by @Stefaanhess in #498
  • check for legacy API-key in materials project by @Stefaanhess in #499
  • reviewed the lammps doc files by @jnsLs in #500
  • Sh jl/lammps by @Stefaanhess in #501
  • Niklas gebauer docstring fixes by @NiklasGebauer in #502
  • Fix bugs in MD module by @mgastegger in #503
  • Removed deprecated arguments … by @NiklasGebauer in #504
  • added schnetpack-gschnet extension to readme… by @NiklasGebauer in #505
  • Updated README and fixed deprecated numpy dtype by @mgastegger in #506

Full Changelog: v2.0.0...v2.0.1