v0.12.2

What's Changed

• Update README.md by @PythonFZ in #457
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #458
• fix apax calibrate metrics by @PythonFZ in #459
• fix an issue with using the calibrated model by @PythonFZ in #463
• Update .pre-commit-config.yaml by @PythonFZ in #468
• add .paramter to ApaxCalibrate node by @PythonFZ in #467
• add get_descriptors to the ASECalculator by @PythonFZ in #464
• bump version to 0.12.2 by @PythonFZ in #469
• Fix batchpred stress, orbax absolute path, ASE calc LL interface by @M-R-Schaefer in #466

Full Changelog: v0.12.1...v0.12.2

v0.12.1

What's Changed

• fix config keywords by @M-R-Schaefer in #454
• patience Min delta and small bug fixes by @M-R-Schaefer in #456

Full Changelog: v0.12.0...v0.12.1

v0.12.0

What's Changed

• fixed equiv mp training as shallow ensemble by @M-R-Schaefer in #441
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #440
• Transfer Learning Freeze layers by @M-R-Schaefer in #443
• removed buggy n jit steps option by @M-R-Schaefer in #446
• orbax checkpoint saving / loading by @PythonFZ in #445
• test selection on atoms without calc by @M-R-Schaefer in #447
• add ApaxApplyTransformation by @PythonFZ in #433
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #452
• bump version to 0.12.0 by @M-R-Schaefer in #453

Full Changelog: v0.11.0...v0.12.0

v0.11.0

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #400
• add project.urls by @PythonFZ in #403
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #402
• Update pyproject.toml by @PythonFZ in #405
• fix time per step on check triggered by @M-R-Schaefer in #401
• fix InvalidEscapeSequence by @PythonFZ in #406
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #407
• Correct elapsed sim time in performance summary by @Chronum94 in #412
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #411
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #413
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #414
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #415
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #416
• Update checkpoints.py by @PythonFZ in #418
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #417
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #420
• Triclinic cell fix by @Tetracarbonylnickel in #422
• ApaxImport node fix by @Tetracarbonylnickel in #423
• inconsistent label fix by @Tetracarbonylnickel in #425
• Md check fix and extention by @Tetracarbonylnickel in #424
• Updated deprecated jax.tree_util imports by @Tetracarbonylnickel in #427
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #426
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #428
• added FixLayerConstrain by @Tetracarbonylnickel in #430
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #431
• added wrapped param to md_config by @Tetracarbonylnickel in #429
• added option to rebuild model up to specific readout layer by @M-R-Schaefer in #396
• fix BAL models type hints by @PythonFZ in #434
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #432
• optimize znh5md setup by @PythonFZ in #437
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #438
• bump version by @M-R-Schaefer in #439

New Contributors

• @Chronum94 made their first contribution in #412

Full Changelog: v0.10.2...v0.11.0

v0.10.2

Full Changelog: v0.10.1...v0.10.2

v0.10.1

What's Changed

• fix np.generic type issue by @PythonFZ in #379
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #381
• use .parameter by @PythonFZ in #385
• bump to v0.9.2 by @PythonFZ in #386
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #388
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #392
• Uvtest by @M-R-Schaefer in #393
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #394
• update install docs by @Tetracarbonylnickel in #395
• update flax and ipsuite tests by @M-R-Schaefer in #391
• uv sync by @M-R-Schaefer in #397
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #398

Full Changelog: v0.9.1...v0.10.1

v0.9.1

Full Changelog: v0.9.0...v0.9.1

v0.9.0

What's Changed

• Update README.md by @PythonFZ in #372
• PBP dataset performance enhancements by @M-R-Schaefer in #361
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #374
• Py 3.12 compatibility, rm chex and jaxtyping by @M-R-Schaefer in #375
• prepare for ZnTrack v0.8.0 release by @PythonFZ in #356
• fixed md function transformations by @M-R-Schaefer in #378
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #377
• Flexible property prediction heads by @M-R-Schaefer in #362

Full Changelog: v0.8.0...v0.9.0

v0.8.0

Contains important bug fix for JaxMD

What's Changed

• cleaned up gm implementation by @M-R-Schaefer in #338
• Adaptive BAL by @M-R-Schaefer in #330
• AdEMAmix, Gradient clipping by @M-R-Schaefer in #342
• new empirical correction interface, added exponential correction by @M-R-Schaefer in #343
• ensemble batch eval fix, repulsion fix by @M-R-Schaefer in #348
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #345
• removed black badge by @M-R-Schaefer in #349
• fixed usage of multiple callbacks by @M-R-Schaefer in #350
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #351
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #354
• Use tensorflow by @PythonFZ in #355
• implemented fix atom constraint and constraint API by @M-R-Schaefer in #352
• updated piecewise linear T schedule by @M-R-Schaefer in #353
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #357
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #359
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #363
• Update pytest.yaml by @PythonFZ in #368
• Fix Grammar in Docs by @MrJulEnergy in #366
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #365
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #369
• New config by @Tetracarbonylnickel in #371

New Contributors

• @MrJulEnergy made their first contribution in #366

Full Changelog: v0.7.0...v0.8.0

v0.7.0

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #323
• MD perf stats by @M-R-Schaefer in #325
• added uncertainty checks to jax md by @M-R-Schaefer in #328
• Update README.md by @PythonFZ in #329
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #331
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #336
• full ensemble fix, feature model fix by @M-R-Schaefer in #332
• fix calibration factors not available in calculator by @M-R-Schaefer in #337
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #339
• added w_init to template, updated default by @M-R-Schaefer in #334
• cleaned up validation error messages by @M-R-Schaefer in #333

Full Changelog: v0.6.0...v0.7.0