v2.1.0

What's Changed

• Update README.md by @jnsLs in #574
• windows issue with index tensors by @jnsLs in #579
• all tutorials on cpu by @jnsLs in #580
• fix ISO17 database by @stefaanhessmann in #582
• doc: Readme: various minor fixes by @Maltimore in #586
• fix typo: propery -> property by @Maltimore in #584
• requirements: add pytest-benchmark by @Maltimore in #585
• requirements.txt is linked to setup.py by @jnsLs in #588
• [WIP] README: remove outdated or less important information by @Maltimore in #595
• torch.testing: update deprecated assert_allclose by @Maltimore in #594
• hydra: add self to defaults list to avoid warning by @Maltimore in #593
• doc: put link to docs earlier in the readme, and add tests README by @Maltimore in #597
• provide batch size to self.log() of lightning module to prevent warning by @Maltimore in #598
• replace setup.py with pyproject.toml by @Maltimore in #596
• Unpin dependencies and cleanup by @Maltimore in #599
• Ignore model hyperparameters when saving because they are saved at checkpointing by @Maltimore in #600
• random split is default by @jnsLs in #606
• Implemented a stratified sampler by @jnsLs in #539
• added wandb logger by @jnsLs in #610
• quick model save patch by @jnsLs in #614
• Adding the functionality to define matmul precision for pytorch in configs by @khaledkah in #611
• Embedding spin multiplicity and charge based on SpookyNet implementation by @epens94 in #608
• fix backwards compatibility and clean up by @stefaanhessmann in #617
• fixed device (cpu) in qm9 tutorial by @jnsLs in #621
• Add tmqm dataset by @sgugler in #623
• Kk/qm7 x by @khaledkah in #616
• batchwise optimizer is deprecated by @jnsLs in #638
• test rtd by @jnsLs in #640
• if no seed is specified, it is chosen randomly by @jnsLs in #636
• Update spkdeploy by @jnsLs in #644
• restructure embeddings to avoid issues with torch jit by @stefaanhessmann in #634
• Jl/upgrade black by @jnsLs in #645
• added black workflow by @stefaanhessmann in #648
• Delete src/scripts/test_ase.py by @stefaanhessmann in #652
• md seed is initialized randomly if not specified by @jnsLs in #651
• drafting the load_model method with conversion between spk versions by @jnsLs in #646
• upgrade dependencies to numpy 2 by @stefaanhessmann in #654
• load model and upgrade version in spkpredict by @jnsLs in #655
• fixes bug in RemoveOffsets for intensive properties by @stefaanhessmann in #656
• update versions for release by @stefaanhessmann in #659
• fixes bug and updates to new simpy verison by @stefaanhessmann in #658

New Contributors

• @Maltimore made their first contribution in #586
• @khaledkah made their first contribution in #611
• @sgugler made their first contribution in #623

Full Changelog: v2.0.4...v2.1.0