$ ./fuu --help
Usage: fuu [OPTIONS] IFILE

  Create FMO Input

Options:
  -o, --ofile TEXT         output option (default: fmo.inp)
  -n, --node INTEGER       node option (default: 4)
  -c, --core INTEGER       core option (default: 8)
  -m, --memory INTEGER     memory option (default: 48000)
  -w, --wavefunction TEXT  wavefunction option (default: RHF)
  -b, --basis-set TEXT     basis set option (default: STO-3G)
  --help                   Show this message and exit.

#!/usr/bin/python
import pexpect
import click

bs = {"STO-3G": 1, "3-21G": 2, "6-31G": 3, "6-31G*":4, "6-311G*":5}
wf = {"RHF": 1, "DFT": 2, "MP2": 3, "CC": 4, "MCSCF": 5}

@click.command(help="Create FMO Input")
@click.argument("ifile")
@click.option("--ofile",  "-o", default="fmo.inp", help="output option (default: fmo.inp)")
@click.option("--node",  "-n", default=4, help="node option (default: 4)")
@click.option("--core",  "-c", default=8, help="core option (default: 8)")
@click.option("--memory",  "-m", default=48000, help="memory option (default: 48000)")
@click.option("--wavefunction",  "-w", default="RHF", help="wavefunction option (default: RHF)")
@click.option("--basis-set",  "-b", default="STO-3G", help="basis set option (default: STO-3G)")
def cli(ifile, ofile, node, core, memory, wavefunction, basis_set):
    c = pexpect.spawn("./fmoutil")
    c.expect(".*") #   Enter Job # :     1. Generate FMO input data for GAMESS
    c.sendline("1")
    c.expect(".*") #   Enter Input PDB File(s) :
    c.sendline(ifile)
    c.expect(".*") #   Enter Output File : 
    c.sendline(ofile)
    c.expect(".*") # 1> How many computer nodes do you want to use ?
    c.sendline("{}".format(node))
    c.expect(".*") # 1> How many CPU cores does each node have ?
    c.sendline("{}".format(core))
    c.expect(".*") # 1> How much memory does each node have (in megabyte) ?
    c.sendline("{}".format(memory))
    c.expect(".*") # 1> Choose runtyp (1:energy, 2:gradient, 3:geometry optimization)
    c.sendline("1") 
    c.expect(".*") # 1> How many layers do you want to define (1-5) ?
    c.sendline("1")
    c.expect(".*") # 1> Choose wavefunction type (1:RHF, 2:DFT, 3:MP2, 4:CC, 5:MCSCF)
    c.sendline("{}".format(wf[wavefunction]))
    c.expect(".*") # 1> Enter basis set (1:STO-3G, 2:3-21G, 3:6-31G, 4:6-31G*, 5:6-311G*)
    c.sendline("{}".format(bs[basis_set]))
    c.expect(".*") # 1> Do you add diffuse functions on COO- groups ? (1:yes, 2:no)
    c.sendline("2")
    c.expect(".*") # 1> Enter the desired n-body expansion (2 or 3) ?
    c.sendline("2")
    c.expect(".*") # 1> Would you like to perform the pair analysis (PIEDA) ? (1:yes, 2:no)
    c.sendline("1")
    c.expect(".*") # 1> Would you like to print Mulliken charges (1:yes, 2:no) ?
    c.sendline("1")
    c.expect(".*") # 1> Would you like to produce a cube file with the total electron density ? (1:no, 2:standard, 3:sparse)
    c.sendline("1")
    c.expect(".*") # 1> Whould you like to use PCM ? (1:yes, 2:no)
    c.sendline("2")
    c.expect(".*") # 1> Enter fragment size (1:1res-per-frg, 2:2res-per-frg)
    c.sendline("1")
    c.expect(".*") # 1> are S-S bonded CYSs combined to one ? (1:yes, 2:no)
    c.sendline("1")
    c.expect(".*") # 1> is GLY combined to the neighbor ? (1:yes, 2:no)
    c.sendline("2")
    c.expect(".*") # Enter Job # :
    c.sendline("")
    c.close()

if __name__ == "__main__":
    cli()