Luthaf / rascaline

Computing representations for atomistic machine learning
https://luthaf.fr/rascaline/
BSD 3-Clause "New" or "Revised" License
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Add samples/properties/keys selection to rascaline-torch #218

Closed Luthaf closed 1 year ago

Luthaf commented 1 year ago

This was left out of #200 which was large enough, but should be made available for API consistency.