#!/usr/bin/env python

from aselite import read_vasp, write_vasp, NEB
from sys import argv
import os

if '-h' in argv or 4 < len(argv) < 3:
	print('usage: nebmake.py POSCAR1 POSCAR2 num_images [-NOIDPP]')
	print
	exit(1)

ini_atoms = read_vasp(argv[1])
fin_atoms = read_vasp(argv[2])
images = [ini_atoms]
for i in range(int(argv[3])):
	images.append(ini_atoms.copy())
images.append(fin_atoms)
neb = NEB(images)
if '-NOIDPP' in argv:
	neb.interpolate(mic=True)
else:
	neb.interpolate('idpp',mic=True)
dir_names = ['0'+str(i) if i < 10 else str(i) for i in range(len(images))]
for i, image in zip(dir_names,neb.images):
	if not os.path.isdir(i):
		os.mkdir(i)
	write_vasp(i+'/POSCAR',image)
print('Ok, all set up here.')
print('For later analysis, put OUTCARs in folders 00 and ' + dir_names[-1])