chemtrain v0.2.1

What's Changed

• Support for MACE foundational models by @pl-fuchs in #11
• Improved batch assembly for DiffTRe parallel
• Added predict method for DiffTRe parallel
• Updated protobuffer version 2 to 3 in chemtrain-deploy
• Added scale parameter in chemtrain-deploy
• Fixes and error checks when exporting models with chemtrain-deploy

Full Changelog: chemtrain_v0.2.0...chemtrain_v0.2.1

chemtrain v0.2.0

What's Changed

• Adds model export to chemtrain
• Adds LAMMPS plugin to run exported models
• Improves logging for trainers
• Adds utilities to simplify training setup

Full Changelog: chemtrain_v0.1.1...chemtrain_v0.2.0

chemtrain v0.1.1

Relaxed JAX version constraint

Full Changelog: chemtrain_v0.1.0...chemtrain_v0.1.1

chemtrain v0.1.0

Upload to PyPI (#2)

* Create publish.yml

* Update README.md

Alpha release

This is the first alpha release of chemtrain. New releases will include feature extensions, improvements to the documentation, and extensions to the examples.