__author__ = 'Qimin'

from pymatgen.matproj.rest import MPRester

from pymatgen.io.vaspio_set import MPVaspInputSet, DictVaspInputSet

from pymatgen.io.vaspio.vasp_input import Kpoints,Incar

from pymatgen.io.vaspio.vasp_output import Outcar, Vasprun

import os

if __name__ == '__main__':

mpr = MPRester(api_key="UhlZvcEux2kmJSQx")

id_expgap = open("ids.txt", "r")

for line in id_expgap:

words=line.split()

print words

id_line=words[0]

vasp_dir = os.path.join(os.path.dirname(os.path.abspath(__file__)), str(id_line))

vasp_run = Vasprun(os.path.join(vasp_dir,"vasprun.xml")).to_dict

nelect = int(vasp_run['input']['parameters']['NELECT'])

nband = nelect * 6 +96 - nelect % 96

os.chdir(id_line)

#s = mpr.get_structure_by_material_id(id_line)

user_incar_settings={"ALGO":'Exact',"NSW":0,"NELM":1,"NBANDS":nband,"LOPTICS":True,"LWAVE":True}

mpvis = MPVaspInputSet(user_incar_settings=user_incar_settings)

incar = Incar.from_file(os.path.join(vasp_dir,"INCAR"))

incar.update(user_incar_settings)

incar.write_file('INCAR')

os.chdir('..')

id_expgap.close()