v2.0.4
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