make_ase_atoms

casm.tools.shared.ase_utils.make_ase_atoms(

casm_structure: Structure,

) → Atoms

Given a CASM Structure, convert it to an ASE Atoms

Attention

This method only works for non-magnetic atomic structures. If the structure contains molecular information, an error will be raised.

Notes

This method converts a CASM Structure object to an ASE Atoms object. It includes:

• the lattice vectors

• the atomic positions

• the atomic types

Parameters:

casm_structure (Structure)

Return type:

Atoms