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Implement the Alchemical Model from torch_alchemical repo #66

Merged
merged 40 commits into from
Feb 20, 2024
Merged

Implement the Alchemical Model from torch_alchemical repo #66

merged 40 commits into from
Feb 20, 2024

Commits on Feb 8, 2024

  1. Initial commit for Alchemical Model

    @abmazitov
    abmazitov committed Feb 8, 2024
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  2. Fix of the regression test

    @abmazitov
    abmazitov committed Feb 8, 2024
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  3. Merge branch 'main' into alchemical-model

    @abmazitov
    abmazitov committed Feb 8, 2024
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  4. Update to master branch

    @abmazitov
    abmazitov committed Feb 8, 2024
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  5. Added WIP example for Alchemical Model

    @abmazitov
    abmazitov committed Feb 8, 2024
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  6. Added docs for Alchemical Model

    @abmazitov
    abmazitov committed Feb 8, 2024
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  7. Linting fix

    @abmazitov
    abmazitov committed Feb 8, 2024
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  8. Added workflow for Alchemical Model tests

    @abmazitov
    abmazitov committed Feb 8, 2024
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  9. Fixed workflow name

    @abmazitov
    abmazitov committed Feb 8, 2024
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Commits on Feb 9, 2024

  1. Added the NL calculation in the training and fixed example

    @abmazitov
    abmazitov committed Feb 9, 2024
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Commits on Feb 13, 2024

  1. Merge branch 'main' into alchemical-model

    @abmazitov
    abmazitov committed Feb 13, 2024
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  2. Updated train.py to use the mt-learn Dataset and Dataloader

    @abmazitov
    abmazitov committed Feb 13, 2024
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  3. Fixed the Dataset usage in normalize.py

    @abmazitov
    abmazitov committed Feb 13, 2024
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  4. Removed the metatensor hotfix

    @abmazitov
    abmazitov committed Feb 13, 2024
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  5. Small fixes of docs and tests

    @abmazitov
    abmazitov committed Feb 13, 2024
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  6. Added the rascaline NL calculator

    @abmazitov
    abmazitov committed Feb 13, 2024
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Commits on Feb 14, 2024

  1. Replaced the HEA dataset in the example and fixed the normalize.py

    @abmazitov
    abmazitov committed Feb 14, 2024
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Commits on Feb 16, 2024

  1. Added NLs workaround

    @abmazitov
    abmazitov committed Feb 16, 2024
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  2. Fixed the dataset in the Alchemical Model example

    @abmazitov
    abmazitov committed Feb 16, 2024
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  3. Fixed linting

    @abmazitov
    abmazitov committed Feb 16, 2024
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  4. Merge branch 'main' into alchemical-model

    @abmazitov
    abmazitov committed Feb 16, 2024
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  5. Added model wrapping with MetatensorAtomisticModel in tests

    @abmazitov
    abmazitov committed Feb 16, 2024
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  6. Linting fix

    @abmazitov
    abmazitov committed Feb 16, 2024
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  7. Fixed training and evaluation example

    @abmazitov
    abmazitov committed Feb 16, 2024
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Commits on Feb 17, 2024

  1. Handle neighbor lists in systems creation for stresses

    @frostedoyster
    frostedoyster committed Feb 17, 2024
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  2. Avoid filtering out all UserWarnings

    @frostedoyster
    frostedoyster committed Feb 17, 2024
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Commits on Feb 19, 2024

  1. Temporary save of changes before merging main

    @abmazitov
    abmazitov committed Feb 19, 2024
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  2. Merge branch 'alchemical-model' of https://github.com/lab-cosmo/metat… 

    …ensor-models into alchemical-model
    @abmazitov
    abmazitov committed Feb 19, 2024
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  3. Attempting to merge main into alchemical-model branch

    @abmazitov
    abmazitov committed Feb 19, 2024
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  4. Revorked NLs calculation

    @abmazitov
    abmazitov committed Feb 19, 2024
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  5. Updated the example for Alchemical Model

    @abmazitov
    abmazitov committed Feb 19, 2024
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  6. Updating the brach according to comments

    @abmazitov
    abmazitov committed Feb 19, 2024
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  7. Added missing docs

    @abmazitov
    abmazitov committed Feb 19, 2024
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  8. Added citations

    @abmazitov
    abmazitov committed Feb 19, 2024
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  9. Fixed the hea test dataset sample

    @abmazitov
    abmazitov committed Feb 19, 2024
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  10. Linting fix

    @abmazitov
    abmazitov committed Feb 19, 2024
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  11. Fixed the alchemical_model.yaml file name

    @abmazitov
    abmazitov committed Feb 19, 2024
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Commits on Feb 20, 2024

  1. Remove unused parameter from yaml file

    @frostedoyster
    frostedoyster committed Feb 20, 2024
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  2. Allow training on different device and dtype

    @frostedoyster
    frostedoyster committed Feb 20, 2024
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  3. Change order of composition and normalization

    @frostedoyster
    frostedoyster committed Feb 20, 2024
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