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mfi-M3GNet implementation is added#77

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shyuep merged 40 commits intomaterialsvirtuallab:mainmaterialsvirtuallab/m3gnet:mainfrom kenko911:mainkenko911/m3gnet:mainCopy head branch name to clipboardOct 4, 2024

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Commits on Sep 22, 2024

• mfi-M3GNet implementation is added

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Commits on Sep 23, 2024

• adding the description of stress_weight in _dynamics.py

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Commits on Sep 26, 2024

• fix the version of pip in requirements.txt

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• Update requirements.txt

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• remove update of pip version in linting.yml

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• remove upgrade of pip version in testing.yml

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• Try to upgrade the version of Tensorflow

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• fix Too many positional arguments for method call in _converters.py

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• further fix Too many positional arguments for method call in _converters.py

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• fix Possibly using variable 'mgb_val' before assignment in _property.py

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• fix Possibly using variable 'mgb_val' before assignment in _potential.py

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• fix black

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Commits on Sep 27, 2024

• fixed nbqa-flake8 in jupyter notebook

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• Merge branch 'main' of https://github.com/kenko911/m3gnet

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• fix black

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• try to upgrade pymatgen

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• Merge branch 'main' of https://github.com/kenko911/m3gnet

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• fix black

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• fix bug in spherical harmonic function

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• fix the sympy version

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• change back to _conjugate in _matg.py

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• try to fix it by adding .ref()

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• skip the test of isolated atom for now

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• skip the test of isolated atom for now again

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• [pre-commit.ci] auto fixes from pre-commit.com hooks

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• put back the pip upgrade

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• Merge branch 'main' of https://github.com/kenko911/m3gnet

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• correct the upgrade of pip in testing.yaml

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Commits on Sep 28, 2024

• added element_refs in _dynamics.py

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• added element_refs in _dynamics.py

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• merge the conflicts in test_model.py

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• fix pylint

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• fix the import for AtomRef

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• fix pytest

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• fix pytest again

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• fix pytest again

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Commits on Oct 4, 2024

• Merge branch 'main' into main

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