def make_super_cell(obj, scp): sc = base.make_super_cell(copy.deepcopy(obj), list(scp)) return copy.deepcopy(Poscar(sc))
import pyflamestk.base as base import pyflamestk.vasp as vasp import pyflamestk.lammps as lammps fname_poscar = 'POSCAR' fname_lammps = 'structure.in' sc_params = [3,3,3] sym_order = ['Mg','O'] poscar = vasp.Poscar() poscar.read_file(fname_poscar) sc = base.make_super_cell(poscar,[3,3,3]) lmps = lammps.Structure(sc) lmps.write(fname_lammps, sym_order,'charge')