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Add a general torch CompositionModel #280

Merged
merged 27 commits into from
Sep 7, 2024
Merged

Add a general torch CompositionModel #280

merged 27 commits into from
Sep 7, 2024

Commits on Jul 9, 2024

  1. Add a general torch CompositionModel

    @PicoCentauri
    PicoCentauri committed Jul 9, 2024
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Commits on Aug 16, 2024

  1. Finish composition model

    @frostedoyster
    frostedoyster committed Aug 16, 2024
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  2. Merge branch 'main' into composition-model

    @frostedoyster
    frostedoyster authored Aug 16, 2024
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  3. Integrate with SOAP-BPNN

    @frostedoyster
    frostedoyster committed Aug 16, 2024
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  4. Also use the new CompositionModel in GAP

    @frostedoyster
    frostedoyster committed Aug 16, 2024
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  5. Add test for remove_composition

    @frostedoyster
    frostedoyster committed Aug 16, 2024
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Commits on Aug 18, 2024

  1. Exclude mtt::aux:: quantities from composition models

    @frostedoyster
    frostedoyster committed Aug 18, 2024
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  2. Remove composition from original SOAP-BPNN

    @frostedoyster
    frostedoyster committed Aug 18, 2024
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  3. Fix bug

    @frostedoyster
    frostedoyster committed Aug 18, 2024
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Commits on Aug 29, 2024

  1. Update metatensor

    @frostedoyster
    frostedoyster committed Aug 29, 2024
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  2. ._module -> .module

    @frostedoyster
    frostedoyster committed Aug 29, 2024
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Commits on Aug 30, 2024

  1. Update dataset

    @frostedoyster
    frostedoyster committed Aug 30, 2024
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Commits on Sep 1, 2024

  1. Fix alchemical model

    @frostedoyster
    frostedoyster committed Sep 1, 2024
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  2. Add tests for errors

    @frostedoyster
    frostedoyster committed Sep 1, 2024
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Commits on Sep 2, 2024

  1. Only warn if atomic types are present in the validation dataset but n… 

    …ot in the training dataset
    @frostedoyster
    frostedoyster committed Sep 2, 2024
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  2. Merge branch 'update-metatensor' into composition-model

    @frostedoyster
    frostedoyster committed Sep 2, 2024
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  3. Fix test

    @frostedoyster
    frostedoyster committed Sep 2, 2024
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  4. Merge branch 'main' into composition-model

    @frostedoyster
    frostedoyster authored Sep 2, 2024
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Commits on Sep 3, 2024

  1. Debugg

    @frostedoyster
    frostedoyster committed Sep 3, 2024
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Commits on Sep 4, 2024

  1. Merge branch 'main' into composition-model

    @Luthaf
    Luthaf committed Sep 4, 2024
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  2. Do not import metatensor operation on the top level

    @Luthaf
    Luthaf committed Sep 4, 2024
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Commits on Sep 5, 2024

  1. Selected atoms for composition model

    @frostedoyster
    frostedoyster committed Sep 5, 2024
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  2. Merge branch 'composition-model' of https://github.com/lab-cosmo/meta… 

    …train into composition-model
    @frostedoyster
    frostedoyster committed Sep 5, 2024
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  3. Test selected atoms

    @frostedoyster
    frostedoyster committed Sep 5, 2024
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  4. Merge branch 'main' into composition-model

    @frostedoyster
    frostedoyster authored Sep 5, 2024
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Commits on Sep 7, 2024

  1. More testing

    @frostedoyster
    frostedoyster committed Sep 7, 2024
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  2. Merge branch 'composition-model' of https://github.com/lab-cosmo/meta… 

    …train into composition-model
    @frostedoyster
    frostedoyster committed Sep 7, 2024
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