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Add OpenMM-torch interface #664

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Add OpenMM-torch interface #664

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Commits on Jul 5, 2024

  1. Register ModelMetadataHolder::print()

    @frostedoyster
    frostedoyster committed Jul 5, 2024
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  2. Add OpenMM interface

    @frostedoyster
    frostedoyster committed Jul 5, 2024
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  3. Linter

    @frostedoyster
    frostedoyster committed Jul 5, 2024
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  4. Change interface to openmm-torch

    @frostedoyster
    frostedoyster committed Jul 5, 2024
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  5. Let the user add the force to the system

    @frostedoyster
    frostedoyster committed Jul 5, 2024
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  6. Add basic documentation

    @frostedoyster
    frostedoyster committed Jul 5, 2024
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  7. Add neighbor list

    @frostedoyster
    frostedoyster committed Jul 5, 2024
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  8. Fix bugs

    @frostedoyster
    frostedoyster committed Jul 5, 2024
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  9. Extract neighbor list

    @frostedoyster
    frostedoyster committed Jul 5, 2024
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  10. Add tests

    @frostedoyster
    frostedoyster committed Jul 5, 2024
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  11. Implement suggestions

    @frostedoyster
    frostedoyster committed Jul 5, 2024
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  12. Update fake classes for type hints

    @frostedoyster
    frostedoyster committed Jul 5, 2024
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  13. Print metadata

    @frostedoyster
    frostedoyster committed Jul 5, 2024
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  14. Add warning for dtype conversion

    @frostedoyster
    frostedoyster committed Jul 5, 2024
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  15. Revert "Register ModelMetadataHolder::print()" 

    This reverts commit 8c403c1.
    @frostedoyster
    frostedoyster committed Jul 5, 2024
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  16. Use print(metadata) to print the metadata

    @frostedoyster
    frostedoyster committed Jul 5, 2024
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