#%%
from pymatgen import Molecule, Structure, Lattice
from pymatgen.analysis.diffusion_analyzer import DiffusionAnalyzer
import os
os.chdir('/home/jinho93/oxides/perobskite/lanthanum-aluminate/slab/gulp/stoichiometric/more')
# os.chdir('/home/jinho93/new/oxides/perobskite/lanthanum-aluminate/slab/gulp/nostochio/La-vac')
with open('lao.xyz') as f:
lines = f.readlines()
ss = []
atoms_number = 802
for i in range(len(lines) // atoms_number // 5):
mole = Molecule.from_str(''.join(lines[atoms_number * i:atoms_number * (i + 1)]), fmt='xyz')
l = Lattice([[15.2882,0,0], [0,15.2882, 0], [0,0,50]])
s = Structure(l, mole.species, mole.cart_coords, coords_are_cartesian=True)
ss.append(s)
from pymatgen.core import Element, Specie
d = DiffusionAnalyzer.from_structures(ss, 'La', 300, len(ss) // 2, step_skip=2)
d.get_msd_plot()
#%%
import numpy as np
np.savetxt('msd.dat', d.dt)
import subprocess
from pymatgen import Structure, Molecule
lnum = int(subprocess.check_output(['head', '-n 1', 'lao.xyz']).split()[0])
content = subprocess.check_output(['tail', f'-n {lnum + 2}', 'lao.xyz'])
m = Molecule.from_str(content.decode('utf-8'), fmt='xyz')
pos = Structure.from_file('POSCAR')
s = Structure(pos.lattice, m.species, m.cart_coords, coords_are_cartesian=True)
s.to('POSCAR', 'CONTCAR')
