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"""A script to generate supercells with displacements for LAMMPS."""
import phonopy
from phonopy.interface.calculator import write_supercells_with_displacements
from phonopy.interface.phonopy_yaml import read_cell_yaml
cell = read_cell_yaml("phonopy_unitcell.yaml")
ph = phonopy.load(
unitcell=cell,
primitive_matrix="auto",
supercell_matrix=[2, 2, 2],
calculator="lammps",
)
ph.generate_displacements()
ph.save("phonopy_disp.yaml")
write_supercells_with_displacements(
"lammps", ph.supercell, ph.supercells_with_displacements
)
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