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Support parameter derivatives #142

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wants to merge 32 commits into from
Closed

Support parameter derivatives #142

wants to merge 32 commits into from

Commits on Nov 14, 2023

  1. Conditionally set C++17 for latest pytorch versions

    @RaulPPelaez
    RaulPPelaez committed Nov 14, 2023
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  2. Add correct std to setup.py too

    @RaulPPelaez
    RaulPPelaez committed Nov 14, 2023
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Commits on Dec 12, 2023

  1. Try to free up some space for the CI

    @RaulPPelaez
    RaulPPelaez committed Dec 12, 2023
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  2. Clean space on CI machine before installing CUDA

    @RaulPPelaez
    RaulPPelaez committed Dec 12, 2023
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Commits on Jan 29, 2024

  1. Update CMakeLists.txt

    @RaulPPelaez
    RaulPPelaez authored Jan 29, 2024
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Commits on May 15, 2024

  1. Add energy parameter derivative to the API

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  2. Empty commit to trigger CI

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  3. Change to int

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  4. Add test for energy derivatives

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  5. Update env

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  6. Update env

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  7. Typo

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  8. typo

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  9. Merge branch 'cpp17' into derivatives

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  10. Add getNumEnergyParameterDerivatives

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  11. Implement Reference platform

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  12. Update test

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  13. Update test adding two parameters

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  14. Implement CUDA and OpenCL

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  15. Initialize OpenCL energyParameterDerivatives map

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  16. Fix return

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  17. Remove commented code

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  18. Register params to the context

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  19. Make sure backwards is called with all the requested parameters as in… 

    …puts
    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  20. Small changes

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  21. Small changes

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  22. Test more cases

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  23. Handle CUDA graphs

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  24. Test the case when a model already calls backwards to compute the forces

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  25. Small changes

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  26. Handle some corner cases in OpenCL and Reference

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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  27. Small changes

    @RaulPPelaez
    RaulPPelaez committed May 15, 2024
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