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ZBL short-range potential #335

Merged
merged 23 commits into from
Oct 9, 2024
Merged

ZBL short-range potential #335

merged 23 commits into from
Oct 9, 2024

Commits on Sep 11, 2024

  1. ZBL potential (not integrated into any architecture yet)

    @frostedoyster
    frostedoyster committed Sep 11, 2024
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Commits on Sep 12, 2024

  1. Fix docs?

    @frostedoyster
    frostedoyster committed Sep 12, 2024
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Commits on Sep 24, 2024

  1. Integrate ZBL into models

    @frostedoyster
    frostedoyster committed Sep 24, 2024
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  2. Incorporate into SOAP-BPNN trainer

    @frostedoyster
    frostedoyster committed Sep 24, 2024
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  3. Merge branch 'main' into zbl

    @frostedoyster
    frostedoyster committed Sep 24, 2024
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  4. Integrate into GAP and Alchemical trainers

    @frostedoyster
    frostedoyster committed Sep 24, 2024
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  5. Fix gradient training

    @frostedoyster
    frostedoyster committed Sep 24, 2024
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Commits on Sep 25, 2024

  1. Add ZBL tutorial

    @frostedoyster
    frostedoyster committed Sep 25, 2024
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  2. Add explanation for the H-H curve

    @frostedoyster
    frostedoyster committed Sep 25, 2024
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  3. Fix PET hyperparameter

    @frostedoyster
    frostedoyster committed Sep 25, 2024
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  4. Fix GAP tests

    @frostedoyster
    frostedoyster committed Sep 25, 2024
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  5. Fix bugg

    @frostedoyster
    frostedoyster committed Sep 25, 2024
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Commits on Sep 26, 2024

  1. Improve tutorial

    @frostedoyster
    frostedoyster committed Sep 26, 2024
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Commits on Oct 1, 2024

  1. New function to find all requested neighbor lists in a model

    @frostedoyster
    frostedoyster committed Oct 1, 2024
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  2. Add NL request for ZBL

    @frostedoyster
    frostedoyster committed Oct 1, 2024
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  3. Fix PET

    @frostedoyster
    frostedoyster committed Oct 1, 2024
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  4. Warn about covalent radii not known by ASE

    @frostedoyster
    frostedoyster committed Oct 1, 2024
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  5. Fix ZBL test

    @frostedoyster
    frostedoyster committed Oct 1, 2024
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  6. Merge branch 'main' into zbl

    @frostedoyster
    frostedoyster authored Oct 1, 2024
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Commits on Oct 7, 2024

  1. Update interaction ranges + docs + more testing

    @frostedoyster
    frostedoyster committed Oct 7, 2024
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Commits on Oct 9, 2024

  1. Merge branch 'main' into zbl

    @frostedoyster
    frostedoyster committed Oct 9, 2024
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  2. Merge branch 'main' into zbl

    @frostedoyster
    frostedoyster authored Oct 9, 2024
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  3. Change docs section title

    @frostedoyster
    frostedoyster committed Oct 9, 2024
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