v2.2.0

What's Changed

• Update default_trainer.yaml by @stefaanhessmann in #664
• update tensorboard logdir and formatting by @ken-sc01 in #665
• Sh/elementwise statistics by @stefaanhessmann in #653
• Lammps PBC fix by @ken-sc01 in #670
• Emphasize where strain needs to be in inputs by @WardLT in #673
• fix dataset split into train/val/test by @Maltimore in #675
• cli.py: fix error message with correct recommendation by @Maltimore in #676
• Remove redundant SQLite connections by @lkkmpn in #686
• Minor tutorial fixes by @ken-sc01 in #683
• Sa/bugfixes by @sundusaijaz in #687
• [Bug] GroupSplit missing in QM7X dataset by @jamesETsmith in #689
• Ks/qm7x data config by @ken-sc01 in #691
• Added new API support for nextgen Materials Project by @sundusaijaz in #692
• enable changing wd during run time by @jnsLs in #694
• Jl/schnetpack requirements by @jnsLs in #697
• weights_only=False by default by @jnsLs in #701
• key_value_pairs as list by @jnsLs in #707
• fix bug in python version by @stefaanhessmann in #711
• delete verbose from lr_scheduler by @sundusaijaz in #710
• spkcalculator takes either model path or model torch.nn.Module by @jnsLs in #709
• [nit] : typo in base.py by @yu2C in #714
• Jl/split mismatch error by @jnsLs in #708
• self.conn is now defined before it is called by @jnsLs in #716
• Update getstarted.rst by @jnsLs in #720
• make spkcalc faster by @jnsLs in #719
• enabled jupyter black and jupyter notebook output is automatically removed by @jnsLs in #717
• [nit] typo in utils/__init__.py by @yu2C in #721
• SA/ Ensembler Calculator by @sundusaijaz in #713
• removed old painn and schnet models by @jnsLs in #725
• merge master -> dev by @stefaanhessmann in #726
• fixed dtype bug in calculator by @jnsLs in #727
• Jl/fixing tutorials by @jnsLs in #734
• Dev by @jnsLs in #735
• Bump protobuf from 3.20.2 to 4.25.8 in /docs by @dependabot[bot] in #736
• Sh/petnames by @stefaanhessmann in #738
• typo by @jnsLs in #740
• typo error by @Prism194 in #748
• Dev by @jnsLs in #769
• Update version to 2.2.0 by @stefaanhessmann in #770
• updated load function by @stefaanhessmann in #771
• Jl/update docs by @jnsLs in #772

New Contributors

• @ken-sc01 made their first contribution in #665
• @lkkmpn made their first contribution in #686
• @jamesETsmith made their first contribution in #689
• @yu2C made their first contribution in #714
• @Prism194 made their first contribution in #748

Full Changelog: v2.1.1...v2.2.0