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ASE Calculator Updates #299

Merged
merged 8 commits into from
Oct 1, 2024
Merged

ASE Calculator Updates #299

merged 8 commits into from
Oct 1, 2024

Commits on Sep 27, 2024

  1. feat: adding data_type arg to matsciml calculator

    @melo-gonzo
    melo-gonzo committed Sep 27, 2024
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  2. fix: updating when type casting is called, adding some data_dict keys… 

    … expected by certain models, removing keys that are added by concatenate_keys.
    @melo-gonzo
    melo-gonzo committed Sep 27, 2024
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  3. feat: add mapping for ase expected outputs to model outputs

    @melo-gonzo
    melo-gonzo committed Sep 27, 2024
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  4. feat: allow use of non-matsciml models in calculator

    @melo-gonzo
    melo-gonzo committed Sep 27, 2024
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Commits on Sep 30, 2024

  1. fix: typos

    @melo-gonzo
    melo-gonzo committed Sep 30, 2024
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  2. fix: purge unused line and add some comments

    @melo-gonzo
    melo-gonzo committed Sep 30, 2024
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  3. refactor: revert a change

    @melo-gonzo
    melo-gonzo committed Sep 30, 2024
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Commits on Oct 1, 2024

  1. fix: add assertion for expected output, run forward for matsciml, rem… 

    …ove unsued code in tests
    @melo-gonzo
    melo-gonzo committed Oct 1, 2024
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