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construct default structure from prim #38

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xivh opened this issue Apr 3, 2024 · 1 comment

Contributor

xivh commented Apr 3, 2024

It would be nice to have a function which constructs the default structure (first occupant at each site) from a prim.

Collaborator

bpuchala commented Jul 12, 2024

Feel free to write a libcasm.xtal.make_default_structure(prim: libcasm.xtal.Prim) function. For most cases, I think it is:

default_structure = xtal.Structure(
    lattice=prim.lattice(),
    atom_coordinate_frac=prim.coordinate_frac(),
    atom_type=[x[0] for x in prim.occ_dof()],
)

Maybe you also want checks for vacancies, and a include_vacancies: bool argument.

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