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· 99 commits to main since this release
v0.3.0
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Sphericart is a library for the efficient calculation of the spherical harmonics and their derivatives in Cartesian coordinates.

This release brings a lot of improvements:

  • the CPU version of the code is now written in C++ instead of C, the main API entry point is the SphericalHarmonics<T> class
  • the code is integrated with PyTorch and TorchScript in the sphericart-torch package, allowing backward propagation of gradients
  • the sphericart-torch package also includes a CUDA version, computing spherical harmonics on GPUs
  • the sphericart-torch package allows to patch e3nn, using sphericart implementation to compute spherical harmonics in e3nn-based models
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