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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

Radial spectrum #82

Closed DavideTisi closed 2 years ago

DavideTisi commented 2 years ago

I started the PR, thus if you have comments you can also post them here.

Computation of Radial Spectrum, which is the spherical expansion with l=0. It gives a TensorMap without the key : 'spherical_harmonics_l'. Each one of its blocks has no components, and the corresponding gradient has only the component: ['gradient_direction']

Luthaf commented 2 years ago

I did a small cleanup/automatic reformat of the code and added the radial spectrum to the documentation. Let me know if you are happy with these changes and then we can merge this!

DavideTisi commented 2 years ago

everything seems fine to me, and the changes are ok