cif2input.py

#!/usr/bin/python3
import sys
import pymatgen
from structure2input import structure2input


def main():
    args = sys.argv
    if len(args) < 2:
        print("Usage:")
        print("$ cif2input.py cif-file [pseudo_kind] [host] [rel] [dk_path] [dq_grid]")
        print("Default:")
        print("$ cif2input.py cif-file sg15 enaga False 0.1 0.3359385398275")
        print("pseudo_kind : sg15 pslibrary sssp ssspsol")
        print("host : enaga ohtaka")
        exit(0)
    #
    # CIF parser
    #
    structure = pymatgen.core.Structure.from_file(args[1])
    #
    # Default value
    #
    dk_path = 0.1
    dq_grid = 0.27
    pseudo_kind = "sssp"
    host = "wisteria"
    irel = 0
    #
    if len(args) > 2:
        pseudo_kind = args[2]
        if len(args) > 3:
            host = args[3]
            if len(args) > 4:
                irel = int(args[4])
                if len(args) > 5:
                    dk_path = float(args[5])
                    if len(args) > 6:
                        dq_grid = float(args[6])
    rel = False
    if irel == 0:
        rel = False
    elif irel == 1:
        rel = True
    else:
        print("Invalid rel :", irel)
        exit(irel)
    #
    print("  dk for band : {0}".format(dk_path))
    print("  dq for grid : {0}".format(dq_grid))
    print("  Pseudo kind : ", pseudo_kind)
    print("         Host : ", host)
    print(" Relativistic : ", rel)

    structure.remove_oxidation_states()

    structure2input(structure, dk_path, dq_grid, pseudo_kind, host, rel)


main()