# -*- coding: utf-8 -*-

import nanolabo, random

path_Si = nanolabo._get_nanolabo_dir() + "/Examples/CIF/Si.cif"
nanolabo.create_project(path_Si, "Si_orig")
n_atom = nanolabo.num_atoms("Si_orig")

index_Si = set() 
for i in range(n_atom):
    if nanolabo.get_atom_name("Si_orig", i) == "Si":
        index_Si.add(i)
n_Si = len(index_Si)

for r in set([0.125, 0.25, 0.5]):
    name_proj = "Si_C" + str(r)
    nanolabo.save_project("Si_orig", name_proj)
    index_C = random.sample(index_Si, int(r * n_Si))
    for i in index_C:
        nanolabo.set_atom_name(name_proj, i, "C")
    nanolabo.save_project(name_proj)
    nanolabo.run_project(name_proj, "SCF", "localhost")