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Luthaf / rascaline

Computing representations for atomistic machine learning
https://luthaf.fr/rascaline/
BSD 3-Clause "New" or "Revised" License
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Rascaline wrapper for a Clebsch–Gordan functions #160

Closed PicoCentauri closed 1 year ago

PicoCentauri commented 1 year ago

As discussed in the dev-meeting:

PR #158 adds a pure Pythons implementation for constructing a Power-Spectrum for one or two Spherical Expansions. However, this is only a special case for Clebsch–Gordan function. We should try to generalize this a bit more and also focus on speed.

We had an idea for using an external library for the actual calculation and providing a wrapper for the rascaline style. @serfg could maybe share some more details here?

Luthaf commented 1 year ago

Closing in favor of #178 which tracks the same thing.