displacements

Full name: ase2sprkkr.asr.setup.displacements

Description

Module for generating atomic structures with displaced atoms.

Functions

create_displacements_folder(folder)

displace_atom(atoms, ia, iv, sign, delta)

get_all_displacements(atoms)

Generate ia, iv, sign for all displacements.

get_displacement_folder(atomic_index, ...)

Generate folder name from (ia, iv, sign, displacement).