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Luthaf / rascaline

Computing representations for atomistic machine learning
https://luthaf.fr/rascaline/
BSD 3-Clause "New" or "Revised" License
44 stars 13 forks source link

Fix positions gradients of SOAP PS with more than two species #186

Closed Luthaf closed 1 year ago

Luthaf commented 1 year ago

The cell gradients where already doing the right thing.

:books: Documentation preview :books:: https://rascaline--186.org.readthedocs.build/en/186/

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