v2.0.1
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