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Bump chgnet from 0.3.8 to 0.4.0#990

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janosh merged 16 commits intomainmaterialsproject/atomate2:mainfrom dependabot/pip/chgnet-0.4.0materialsproject/atomate2:dependabot/pip/chgnet-0.4.0Copy head branch name to clipboardOct 6, 2024

+71-70

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Commits on Sep 26, 2024

• Bump chgnet from 0.3.8 to 0.4.0

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Commits on Sep 29, 2024

• strict-forcefields bump torch==2.2.1 -> 2.4.1 for chgnet compat

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• bump pymatgen==2024.6.10 -> 2024.9.10 in strict

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• fix test_lennard_jones_static_maker

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• fix test_gfn_xtb_static_maker

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• bump lobsterpy==0.4.(5->9)

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Commits on Sep 30, 2024

• fix typo

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• skip failing m3gnet tests

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• simplify supercell_matrix=np.array([-1, 1, 1, 1, -1, 1, 1, 1, -1]).reshape((3, 3)) -> np.ones((3, 3)) - 2 * np.eye(3)

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Commits on Oct 3, 2024

• Merge branch 'main' into dependabot/pip/chgnet-0.4.0

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• Merge branch 'main' into dependabot/pip/chgnet-0.4.0

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Commits on Oct 6, 2024

• skip 3 more failing M3GNet tests

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• skip M3GNet in test_ml_ff_md_maker, add 7net

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• fix tests by using MLFF enum everywhere

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• this time?

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• fix ValueError: Could not create ASE calculator. and improve error message

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