Python make_super_cell Beispiele

Beispiel #1

Datei: vasp.py Projekt: eragasa/pyflamestk

def make_super_cell(obj, scp):
    sc = base.make_super_cell(copy.deepcopy(obj), list(scp))
    return copy.deepcopy(Poscar(sc))

Beispiel #2

Datei: poscar2lammps.py Projekt: eragasa/pyflamestk

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')