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Upgrade torch to 2.4.0 in pyproject.toml #382

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wants to merge 54 commits into from
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Upgrade torch to 2.4.0 in pyproject.toml #382

wants to merge 54 commits into from

Commits on Jun 22, 2024

  1. improve TensorNet model coverage

    @kenko911
    kenko911 committed Jun 22, 2024
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  2. Update pyproject.toml 

    Signed-off-by: Tsz Wai Ko <[email protected]>
    @kenko911
    kenko911 authored Jun 22, 2024
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  3. Improve the unit test for SO(3) equivarance in TensorNet class

    @kenko911
    kenko911 committed Jun 22, 2024
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  4. Merge branch 'main' of https://github.com/kenko911/matgl

    @kenko911
    kenko911 committed Jun 22, 2024
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Commits on Jun 23, 2024

  1. improve SO3Net model class coverage and simplify TensorNet implementa… 

    …tions
    @kenko911
    kenko911 committed Jun 23, 2024
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  2. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Jun 23, 2024
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Commits on Jun 24, 2024

  1. improve the coverage in MLP_norm class

    @kenko911
    kenko911 committed Jun 24, 2024
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  2. Merge branch 'main' of https://github.com/kenko911/matgl

    @kenko911
    kenko911 committed Jun 24, 2024
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  3. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Jun 24, 2024
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Commits on Jun 25, 2024

  1. Better documentation for M3GNet potential training with stresses

    @kenko911
    kenko911 committed Jun 25, 2024
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Commits on Jun 28, 2024

  1. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Jun 28, 2024
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Commits on Jul 3, 2024

  1. Improve the implementation of three-body interactions

    @kenko911
    kenko911 committed Jul 3, 2024
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  2. fixed black

    @kenko911
    kenko911 committed Jul 3, 2024
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Commits on Jul 5, 2024

  1. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Jul 5, 2024
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  2. Optimize the speed of _compute_3body class

    @kenko911
    kenko911 committed Jul 5, 2024
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Commits on Jul 8, 2024

  1. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Jul 8, 2024
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  2. type checking is added for scheduler

    @kenko911
    kenko911 committed Jul 8, 2024
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Commits on Jul 14, 2024

  1. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Jul 14, 2024
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  2. update M3GNet Potential training notebook for the demonstration of ob… 

    …taining and using element offsets
    @kenko911
    kenko911 committed Jul 14, 2024
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  3. Downgrade sympy to avoid crash of SO3 operations

    @kenko911
    kenko911 committed Jul 14, 2024
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Commits on Jul 17, 2024

  1. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Jul 17, 2024
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  2. Smooth l1 loss function is added and united tests are improved

    @kenko911
    kenko911 committed Jul 17, 2024
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Commits on Jul 20, 2024

  1. Merge branch 'main' of https://github.com/kenko911/matgl

    @kenko911
    kenko911 committed Jul 20, 2024
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Commits on Jul 21, 2024

  1. merge the method predict_structure and featurize_structure into a fun… 

    …ction including both
    @kenko911
    kenko911 committed Jul 21, 2024
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Commits on Jul 28, 2024

  1. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Jul 28, 2024
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  2. remove unnecessary else statement for training magmoms

    @kenko911
    kenko911 committed Jul 28, 2024
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Commits on Aug 1, 2024

  1. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Aug 1, 2024
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Commits on Aug 7, 2024

  1. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Aug 7, 2024
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Commits on Aug 14, 2024

  1. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Aug 14, 2024
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  2. modify so3 operation implementation to make united tests pass due to … 

    …the update of sympy
    @kenko911
    kenko911 committed Aug 14, 2024
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  3. Merge branch 'main' of https://github.com/kenko911/matgl

    @kenko911
    kenko911 committed Aug 14, 2024
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  4. Merge branch 'main' of https://github.com/kenko911/matgl

    @kenko911
    kenko911 committed Aug 14, 2024
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  5. skip test_load_all_models for MacOS pytest now

    @kenko911
    kenko911 committed Aug 14, 2024
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Commits on Aug 16, 2024

  1. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Aug 16, 2024
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Commits on Sep 4, 2024

  1. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Sep 4, 2024
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  2. Reference for CHGNet is added

    @kenko911
    kenko911 committed Sep 4, 2024
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  3. Update README.md and index.md for including CHGNet 

    Signed-off-by: Tsz Wai Ko <[email protected]>
    @kenko911
    kenko911 authored Sep 4, 2024
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  4. add more description for using CHGNet pretrained models in Relaxation… 

    …s and Simulations using the M3GNet Universal Potential.ipynb
    @kenko911
    kenko911 committed Sep 4, 2024
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  5. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Sep 4, 2024
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  6. Merge branch 'main' of https://github.com/kenko911/matgl

    @kenko911
    kenko911 committed Sep 4, 2024
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Commits on Sep 18, 2024

  1. Merge branch 'main' of https://github.com/kenko911/matgl

    @kenko911
    kenko911 committed Sep 18, 2024
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  2. A command-line interface for performing ASE MD simulations is added

    @kenko911
    kenko911 committed Sep 18, 2024
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  3. added back py.typed

    @kenko911
    kenko911 committed Sep 18, 2024
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Commits on Sep 22, 2024

  1. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Sep 22, 2024
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  2. ExpNormal Smearing for radial basis functions is added

    @kenko911
    kenko911 committed Sep 22, 2024
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Commits on Sep 23, 2024

  1. Changed deprecated torch.scalar_tensor into torch.Tensor 

    Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com>
Signed-off-by: Tsz Wai Ko <[email protected]>
    @kenko911 @coderabbitai
    kenko911 and coderabbitai[bot] authored Sep 23, 2024
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  2. Converted the float number into tensor 

    Signed-off-by: Tsz Wai Ko <[email protected]>
    @kenko911
    kenko911 authored Sep 23, 2024
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Commits on Oct 6, 2024

  1. Upgrade torch to 2.4.0 in pyproject.toml

    @kenko911
    kenko911 committed Oct 6, 2024
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  2. fix the united test in test_bond.py

    @kenko911
    kenko911 committed Oct 6, 2024
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Commits on Oct 10, 2024

  1. Merge branch 'main' into main

    @shyuep
    shyuep authored Oct 10, 2024
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Commits on Oct 14, 2024

  1. Merge branch 'materialsvirtuallab:main' into main

    @kenko911
    kenko911 authored Oct 14, 2024
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  2. fix the error from the upgrade of boto3

    @kenko911
    kenko911 committed Oct 14, 2024
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  3. Downgrade DGL to 2.2.1

    @kenko911
    kenko911 committed Oct 14, 2024
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  4. Downgrade pytorch

    @kenko911
    kenko911 committed Oct 14, 2024
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