Cartesian to spherical - Githubissues

Luthaf / rascaline

Computing representations for atomistic machine learning

https://luthaf.fr/rascaline/

BSD 3-Clause "New" or "Revised" License

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Cartesian to spherical #315

Closed Luthaf closed 2 months ago

Luthaf commented 2 months ago

This PR implements a function to transform a TensorMap from cartesian product basis to a spherical basis.

Still TBD:

[ ] spherical_to_cartesian, the inverse of this function
[ ] Some example using this function and DensityCorrelation to build a Lambda-SOAP model (maybe for a future PR)

📚 Documentation preview 📚: https://rascaline--315.org.readthedocs.build/en/315/

github-actions[bot] commented 2 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

Luthaf commented 2 months ago

I've added some more comments, let me know if this is clearer now!

Luthaf commented 2 months ago

Let's merge this, I'm working on the next steps but I can send them as separate PR.