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Add an interface to PET #68

Merged
merged 31 commits into from
Feb 29, 2024
Merged

Add an interface to PET #68

merged 31 commits into from
Feb 29, 2024

Commits on Feb 8, 2024

  1. pet wrapper minimal

    @spozdn
    spozdn committed Feb 8, 2024
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Commits on Feb 20, 2024

  1. Not dataset, but list of graphs

    @frostedoyster
    frostedoyster committed Feb 20, 2024
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  2. Capability checks

    @frostedoyster
    frostedoyster committed Feb 20, 2024
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  3. Convert dataset to ase.Atoms, not pyg.graphs

    @frostedoyster
    frostedoyster committed Feb 20, 2024
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  4. Convert energy and forces to numpy when converting systems to ASE

    @frostedoyster
    frostedoyster committed Feb 20, 2024
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  5. Merge branch 'main' into pet_wrapper

    @frostedoyster
    frostedoyster authored Feb 20, 2024
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  6. Basic folder structure for PET

    @frostedoyster
    frostedoyster committed Feb 20, 2024
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  7. Updated PET Model API

    @abmazitov
    abmazitov committed Feb 20, 2024
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  8. Update of the model API

    @abmazitov
    abmazitov committed Feb 20, 2024
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  9. Merge branch 'pet_wrapper' of https://github.com/lab-cosmo/metatensor… 

    …-models into pet_wrapper
    @abmazitov
    abmazitov committed Feb 20, 2024
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  10. Updated torch compatilility

    @abmazitov
    abmazitov committed Feb 20, 2024
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  11. Removed non-relevant tests

    @abmazitov
    abmazitov committed Feb 20, 2024
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Commits on Feb 22, 2024

  1. Make PET train!

    @frostedoyster
    frostedoyster committed Feb 22, 2024
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  2. Clean-up

    @frostedoyster
    frostedoyster committed Feb 22, 2024
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Commits on Feb 26, 2024

  1. avoiding pyg interlay

    @spozdn
    spozdn committed Feb 26, 2024
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  2. Fixed a few torchscript roadblocks

    @frostedoyster
    frostedoyster committed Feb 26, 2024
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Commits on Feb 28, 2024

  1. Run PET tests on GitHub

    @frostedoyster
    frostedoyster committed Feb 28, 2024
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  2. making wrapper utilities torch scriptable

    @spozdn
    spozdn committed Feb 28, 2024
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  3. cleanup

    @spozdn
    spozdn committed Feb 28, 2024
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  4. Allow PET to evaluate

    @frostedoyster
    frostedoyster committed Feb 28, 2024
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  5. Merge branch 'main' into pet_wrapper

    @frostedoyster
    frostedoyster authored Feb 28, 2024
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  6. Update output keys of the PET wrapper

    @frostedoyster
    frostedoyster committed Feb 28, 2024
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Commits on Feb 29, 2024

  1. Add system_to_ase to tests and docs

    @frostedoyster
    frostedoyster committed Feb 29, 2024
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  2. Merge branch 'main' into pet_wrapper

    @frostedoyster
    frostedoyster authored Feb 29, 2024
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  3. Apply suggestions from reviewers

    @frostedoyster
    frostedoyster committed Feb 29, 2024
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  4. Clean up PET hypers

    @frostedoyster
    frostedoyster committed Feb 29, 2024
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  5. Fix description of PET tests in tox.ini

    @frostedoyster
    frostedoyster committed Feb 29, 2024
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  6. Re-add MLIP-related hypers to default hypers

    @frostedoyster
    frostedoyster committed Feb 29, 2024
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  7. Apply suggestions from code review

    @frostedoyster
    frostedoyster committed Feb 29, 2024
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  8. Merge branch 'main' into pet_wrapper

    @frostedoyster
    frostedoyster authored Feb 29, 2024
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  9. Merge branch 'pet_wrapper' of https://github.com/lab-cosmo/metatensor… 

    …-models into pet_wrapper
    @frostedoyster
    frostedoyster committed Feb 29, 2024
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