globus-labs / cascade / 10940602649

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github

Introduce a MACE model interface (#54)

* Introduce a MACE model interface

* Flake8 fixes

* Switch to using just the model as state

* Add calculator method

* Missed a few ".to(device)" steps

* Bugs caught during training on actinide dataset

1. Move batch and model to device in inference
2. Use the entire dataset for offset calculation
3. Extend rather than append stresses

* Add training script for MACE

* Support MACE models in Proxima script

* Ensure we start with pretrained models, even w/o data

* Ensure models start as not none

128 of 128 new or added lines in 2 files covered. (100.0%)

876 of 914 relevant lines covered (95.84%)

0.96 hits per line