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Add custom forcefields #35

Closed
wants to merge 13 commits into from
Closed

Add custom forcefields #35

wants to merge 13 commits into from

Commits on Aug 29, 2023

  1. create new directory for forcefield library.

    @marjanalbooyeh
    marjanalbooyeh committed Aug 29, 2023
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  2. move forcefield classes to new files

    @marjanalbooyeh
    marjanalbooyeh committed Aug 29, 2023
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  3. update imports in __init__.py

    @marjanalbooyeh
    marjanalbooyeh committed Aug 29, 2023
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  4. add ML custom force.

    @marjanalbooyeh
    marjanalbooyeh committed Aug 29, 2023
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  5. add a placeholder for ml force test

    @marjanalbooyeh
    marjanalbooyeh committed Aug 29, 2023
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  6. add pytorch to env files

    @marjanalbooyeh
    marjanalbooyeh committed Aug 29, 2023
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Commits on Aug 30, 2023

  1. Merge branch 'cmelab:main' into ml_custom_force

    @marjanalbooyeh
    marjanalbooyeh authored Aug 30, 2023
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Commits on Aug 31, 2023

  1. Merge branch 'cmelab:main' into ml_custom_force

    @marjanalbooyeh
    marjanalbooyeh authored Aug 31, 2023
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  2. update torch forcefield to get pair positions.

    @marjanalbooyeh
    marjanalbooyeh committed Aug 31, 2023
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  3. unit test for torch ff

    @marjanalbooyeh
    marjanalbooyeh committed Aug 31, 2023
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  4. Merge branch 'cmelab:main' into ml_custom_force

    @marjanalbooyeh
    marjanalbooyeh authored Aug 31, 2023
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Commits on Sep 1, 2023

  1. update torch custom force

    @marjanalbooyeh
    marjanalbooyeh committed Sep 1, 2023
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  2. torch ff unit test

    @marjanalbooyeh
    marjanalbooyeh committed Sep 1, 2023
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