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2d8ab11 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 | # -*- 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") |