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It would be nice to provide functions to convert between atomic symbols and atomic number, than can then be used as selection with rascaline. Something like
selection=rascaline.species_selection("species_center", "Au")
selection=rascaline.species_selection("species_center", ["Au", "Li", "S"])
selection=rascaline.species_selection(["species_center", "species_neighbor"], [("Au", "Li"), ("Au", "Au")])
descriptor=calculator.compute(frames, selected_keys=selection)
# or even something likedescriptor.block(species_center=rascaline.species_index("Au")
# since the species assignment can depend on the frames origindescriptor.block(species_center=rascaline.species_index("Au", origin="ASE")
It would be nice to provide functions to convert between atomic symbols and atomic number, than can then be used as selection with rascaline. Something like
This would workaround metatensor/metatensor#15 and make code a bit more readable.
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