def main(argv=[]):
args = getArgs(argv)
atoms = read(args.file, format=args.format) if args.format else read(args.file)
atoms = correct_z(atoms)
atoms = fix_layers(atoms, args.fix, args.n_layers)
kw = {'format': 'vasp', 'direct': True, 'vasp5': True, 'sort':True}
write('POSCAR' + args.pad, atoms, **kw)
def main(argv=[]):
args = getArgs(argv)
# get slab
atoms = read(args.slab) if args.slab else slab(args)
# adjust cell
atoms = correct_z(atoms)
# set contraints
if args.fix:
atoms = fix_layers(atoms, args.fix, args.n_layers)
# write POSCAR
kw = {'format': 'vasp',
'sort': True,
'vasp5': True,
'direct': True}
nam = 'POSCAR' + args.pad
write(nam, atoms, **kw)