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lab-cosmo / sphericart

Multi-language library for the calculation of spherical harmonics in Cartesian coordinates
https://sphericart.readthedocs.io/en/latest/
MIT License
73 stars 13 forks source link

Documentation review #143

Closed frostedoyster closed 3 months ago

frostedoyster commented 3 months ago

Attempt to update and clean up the documentation. Preview: https://sphericart--143.org.readthedocs.build/en/143/

github-actions[bot] commented 3 months ago

Here is a pre-built version of the code in this pull request: wheels.zip, you can install it locally by unzipping wheels.zip and using pip to install the file matching your system

frostedoyster commented 3 months ago

I haven't touched the CUDA C++ and torch docs yet. I think we should wait for CUDA C++ to match the C++ API and for #141 to be merged. Everything else should be ready

EDIT: updated CUDA C++ docs

ceriottm commented 3 months ago

The CUDA c++ example seems to imply that there is just compute, but the API also specify compute_with_gradient and compute_with_hessian - I suspect it needs updating.