Provide pre-computed splines for the radial integrals

Luthaf / rascaline

Computing representations for atomistic machine learning

https://luthaf.fr/rascaline/

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

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Provide pre-computed splines for the radial integrals #140

Closed frostedoyster closed 1 year ago

github-actions[bot] commented 1 year 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 1 year ago

Where should the new spline helper function go?

Luthaf commented 1 year ago

The python one? You can create a new file and import it from __init__.py to make it accessible as rascaline.create_spline

Luthaf commented 1 year ago

I implemented the schemars traits, so now the documentation should build!

github-actions[bot] commented 1 year ago

The documentation for this PR is (or will soon be) available on readthedocs: https://rascaline--140.org.readthedocs.build/en/140/