v0.13.0

What's Changed

• bump version from 0.12.3 to 0.12.4 by @PythonFZ in #483
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #486
• added per atom metrics by @Tetracarbonylnickel in #484
• Fix data pipeline for additional properties by @M-R-Schaefer in #487
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #488
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #489
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #493
• Refactor frames property for return znh5md.IO by @PythonFZ in #494
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #495
• Added biased dynamics for JaxMD, COM constraints, UMAP by @TobiasDijkhuis in #497
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #496
• fix early stop by @Tetracarbonylnickel in #481
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #498
• Update DOI and author details in README by @PythonFZ in #501
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #504
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #505
• Apax Hyperoptimization by @TobiasDijkhuis in #502
• Cast NumPy boolean values by @jngrad in #515
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #514
• correct timing calculation after restarts by @M-R-Schaefer in #511
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #520
• Allow step functions to return predictions by @M-R-Schaefer in #508
• add NLL calibration by @M-R-Schaefer in #509
• OpenMM interface by @TobiasDijkhuis in #524
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #525
• added symmetric l2 property head by @M-R-Schaefer in #526
• added some unit tests by @M-R-Schaefer in #516
• bump jax and numpy, update dataparallel training by @M-R-Schaefer in #512
• Better model loading by @M-R-Schaefer in #517
• Fix property heads in inference by @M-R-Schaefer in #513
• Fix pandoc usage in docs, update module docs by @M-R-Schaefer in #510
• bumped version by @M-R-Schaefer in #528

New Contributors

• @TobiasDijkhuis made their first contribution in #497
• @jngrad made their first contribution in #515

Full Changelog: v0.12.3...v0.13.0