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