#!/usr/bin/env python3

# A cubegen mock for tests.


import sys
import argparse
import pathlib


def main():
    parser = argparse.ArgumentParser()
    parser.add_argument("nproc", help = "The number of processes to use in parallel", type = int, default = 0)
    parser.add_argument("kind", help = "What cube to generate, common choices are 'MO=HOMO', 'AMO=HOMO', 'Density=SCF' etc", type = str)
    parser.add_argument("fchk", help = "Path to an fchk file to read from", type = pathlib.Path)
    parser.add_argument("cube", help = "Path to a cube file to write", type = pathlib.Path, default = pathlib.Path("test.cube"), nargs='?')
    parser.add_argument("quality", help = "The number of grid points in the cubefile", default = 0, type = int, nargs='?')
    parser.add_argument("format", help = "Whether to include a header in output file", choices = ["n", "h"], default = "h", nargs='?')
    parser.add_argument("size_cube", help = "A path to a second cube file to copy dimensions from", type = pathlib.Path, default = None, nargs='?')

    args = parser.parse_args()

    # We don't actually need to read anything, but it's useful to simulate the behaviour and error characteristics of the real thing.
    with open(args.fchk, "rt") as fchk_file:
      with open(args.cube, "wt") as cube_file:
          cube_file.write(CUBE_DATA)

CUBE_DATA = \
""" Benzene_Optimisation_Frequencies_PBE0__GD3BJ__Gas_Phase_Pople_Basis_Sets MO=HOMO
 MO coefficients
  -12   -9.137929   -8.872166   -6.512989    1
   90    0.204624    0.000000    0.000000
   88    0.000000    0.204624    0.000000
   65    0.000000    0.000000    0.204624
    6    6.000000   -2.625177    0.172079    0.000017
    6    6.000000   -1.461534   -2.187445    0.000219
    6    6.000000    1.163547   -2.359414   -0.000223
    6    6.000000    2.625210   -0.172009   -0.000002
    6    6.000000    1.461565    2.187386    0.000241
    6    6.000000   -1.163612    2.359417   -0.000237
    1    1.000000   -4.673309    0.306178   -0.000054
    1    1.000000   -2.601924   -3.894005   -0.000224
    1    1.000000    2.071477   -4.200224    0.000247
    1    1.000000    4.673328   -0.306294   -0.000050
    1    1.000000    2.601883    3.893993   -0.000242
    1    1.000000   -2.071455    4.200266    0.000235
    1   21
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"""


if __name__ == '__main__':
    sys.exit(main())