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[prodigy] scoring module #1069

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[prodigy] scoring module #1069

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Commits on Oct 1, 2024

  1. prodigy module

    @VGPReys
    VGPReys committed Oct 1, 2024
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  2. add examples

    @VGPReys
    VGPReys committed Oct 1, 2024
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Commits on Oct 2, 2024

  1. using prodigy as library (v3)

    @VGPReys
    VGPReys committed Oct 2, 2024
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  2. update examples with ligands

    @VGPReys
    VGPReys committed Oct 2, 2024
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  3. lint and types fixes

    @VGPReys
    VGPReys committed Oct 2, 2024
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  4. remove intermediate versions

    @VGPReys
    VGPReys committed Oct 2, 2024
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Commits on Oct 3, 2024

  1. Merge branch 'main' into prodigy-module

    @VGPReys
    VGPReys authored Oct 3, 2024
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  2. prodigy as core scoring module

    @VGPReys
    VGPReys committed Oct 3, 2024
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  3. removed runs

    @VGPReys
    VGPReys committed Oct 3, 2024
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Commits on Oct 4, 2024

  1. double modules

    @VGPReys
    VGPReys committed Oct 4, 2024
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  2. refinings

    @VGPReys
    VGPReys committed Oct 4, 2024
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  3. fix distcutoff in lib

    @VGPReys
    VGPReys committed Oct 4, 2024
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Commits on Oct 8, 2024

  1. Merge branch 'main' into prodigy-module

    @VGPReys
    VGPReys authored Oct 8, 2024
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  2. class name fix

    @VGPReys
    VGPReys committed Oct 8, 2024
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  3. add tests

    @VGPReys
    VGPReys committed Oct 8, 2024
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  4. fixes in impots

    @VGPReys
    VGPReys committed Oct 8, 2024
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  5. gaz constant

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    VGPReys committed Oct 8, 2024
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Commits on Oct 11, 2024

  1. Merge branch 'main' into prodigy-module

    @VGPReys
    VGPReys authored Oct 11, 2024
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  2. Update pyproject.toml

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    VGPReys authored Oct 11, 2024
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Commits on Oct 14, 2024

  1. Merge branch 'main' into prodigy-module

    @VGPReys
    VGPReys authored Oct 14, 2024
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  2. Merge branch 'main' into prodigy-module

    @rvhonorato
    rvhonorato authored Oct 14, 2024
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