apax-hub/apax: v0.13.0

Le résumé fourni par la source

What's Changed bump version from 0.12.3 to 0.12.4 by @PythonFZ in https://github.com/apax-hub/apax/pull/483 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/apax-hub/apax/pull/486 added per atom metrics by @Tetracarbonylnickel in https://github.com/apax-hub/apax/pull/484 Fix data pipeline for additional properties by @M-R-Schaefer in https://github.com/apax-hub/apax/pull/487 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/apax-hub/apax/pull/488 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/apax-hub/apax/pull/489 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/apax-hub/apax/pull/493 Refactor frames property for return znh5md.IO by @PythonFZ in https://github.com/apax-hub/apax/pull/494 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/apax-hub/apax/pull/495 Added biased dynamics for JaxMD, COM constraints, UMAP by @TobiasDijkhuis in https://github.com/apax-hub/apax/pull/497 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/apax-hub/apax/pull/496 fix early stop by @Tetracarbonylnickel in https://github.com/apax-hub/apax/pull/481 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/apax-hub/apax/pull/498 Update DOI and author details in README by @PythonFZ in https://github.com/apax-hub/apax/pull/501 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/apax-hub/apax/pull/504 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/apax-hub/apax/pull/505 Apax Hyperoptimization by @TobiasDijkhuis in https://github.com/apax-hub/apax/pull/502 Cast NumPy boolean values by @jngrad in https://github.com/apax-hub/apax/pull/515 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/apax-hub/apax/pull/514 correct timing calculation after restarts by @M-R-Schaefer in https://github.com/apax-hub/apax/pull/511 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/apax-hub/apax/pull/520 Allow step functions to return predictions by @M-R-Schaefer in https://github.com/apax-hub/apax/pull/508 add NLL calibration by @M-R-Schaefer in https://github.com/apax-hub/apax/pull/509 OpenMM interface by @TobiasDijkhuis in https://github.com/apax-hub/apax/pull/524 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/apax-hub/apax/pull/525 added symmetric l2 property head by @M-R-Schaefer in https://github.com/apax-hub/apax/pull/526 added some unit tests by @M-R-Schaefer in https://github.com/apax-hub/apax/pull/516 bump jax and numpy, update dataparallel training by @M-R-Schaefer in https://github.com/apax-hub/apax/pull/512 Better model loading by @M-R-Schaefer in https://github.com/apax-hub/apax/pull/517 Fix property heads in inference by @M-R-Schaefer in https://github.com/apax-hub/apax/pull/513 Fix pandoc usage in docs, update module docs by @M-R-Schaefer in https://github.com/apax-hub/apax/pull/510 bumped version by @M-R-Schaefer in https://github.com/apax-hub/apax/pull/528 New Contributors @TobiasDijkhuis made their first contribution in https://github.com/apax-hub/apax/pull/497 @jngrad made their first contribution in https://github.com/apax-hub/apax/pull/515 Full Changelog: https://github.com/apax-hub/apax/compare/v0.12.3...v0.13.0

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