pwtools.symmetry.spglib2struct

pwtools.symmetry.spglib2struct(tup)

Transform returned tuple from various spglib functions to Structure.

This applies to spglib.find_primitive() and probably some more. They return a tuple (cell,coords_frac,znucl). znucl is a list of integers with atomic core charge (e.g. 1 for H), see pwtools.atomic_data.numbers.

Parameters:

tup (tuple (3,)) – Return value from spglib.find_primitive() and maybe others.

Return type:

Structure