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

v0.6.0

Notable Changes

• Uncertainties in jaxmd
• Interface for adding new models (currently an equivariant MP model is
• Added Post hoc calibration for ASE calculator as function
• Added temperature schedules for
• Various bug fixes and doc updates

Breaking Changes
All functionality of previous versions was preserved. However you might need to adapt your input files.
For training, the model section now requires the field name: gmnn (or other model).
For MD, the temperature field was replaced with the temperature_schedule field.
Check the config template to see an example of a constant temperature simulation.

What's Changed

• use store="time" by @PythonFZ in #303
• save energy as scalar by @PythonFZ in #304
• fix batch_eval by @PythonFZ in #306
• [MDAnalysis fix]: Do not save units by @PythonFZ in #307
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #310
• updated jax CUDA installation instructions by @M-R-Schaefer in #301
• Uncertainty Calibration by @M-R-Schaefer in #302
• Calibration Nodes docs update by @M-R-Schaefer in #311
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #313
• moved BAL selection node from ips to apax by @M-R-Schaefer in #315
• added temperature schedules by @M-R-Schaefer in #318
• Improved schema command by @M-R-Schaefer in #316
• switch ase batch predict to CachedDataset by @M-R-Schaefer in #314
• added uncertainty estimation on dump interval for jaxmd by @M-R-Schaefer in #312
• Model extension by @M-R-Schaefer in #317
• automatically publish on PyPi by @PythonFZ in #321
• zbl no longer Nan by @M-R-Schaefer in #320
• added missing so3krates scaling parameter by @M-R-Schaefer in #322

Full Changelog: v.0.5.0...v0.6.0