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mfi-M3GNet implementation is added #77

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merged 40 commits into from
Oct 4, 2024
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kenko911
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Summary

The mfi-M3GNet model is now available by enabling the hyparameters for n_state_types and state_embedding_dim. Moreover, a variable "state_attr" is also available for performing calculations with multi-fidelity M3GNet.

Checklist

  • Google format doc strings added. Check with ruff.
  • Type annotations included. Check with mypy.
  • Tests added for new features/fixes.
  • If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install

kenko911 and others added 30 commits September 22, 2024 16:37
Avoid update of pip version for installing tensorflow==2.11.0.
@shyuep shyuep merged commit 3a8b14d into materialsvirtuallab:main Oct 4, 2024
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2 participants