0.4.5

Update to 0.4.5:

• add df2extxyz, grace_predict and grace_preprocess
• update gracemaker (including bugfix for finetuning)
• implement distributed fit and grace_preprocess
• add layer normalization to GRACE models
• optimized padding strategy for TPCalculator
• add pyproject.toml
• add two OAM foundation models

0.4.4

add foundation model: MP_GRACE_2L_r6_11Nov2024

0.4.3

bugfix: max_structs is np.array in padding

What's Changed

• max_structs is np.array in padding
• add models.png into doc by @yury-lysogorskiy in #3
• upd docs/requirements.txt (add mkdocs-glightbox) by @yury-lysogorskiy in #4

Full Changelog: 0.4.2...0.4.3

0.4.2

What's Changed

• Add documentation and tutorials by @yury-lysogorskiy in #2

New Contributors

• @yury-lysogorskiy made their first contribution in #2

Full Changelog: 0.4.1...0.4.2

First release

First release