Source code for htesp.dos

#!/usr/bin/env python
#"""Writen by Niraj K. Nepal, Ph.D."""
"""Module to prepare QE DOS input files"""
import sys



def dos_in(mpid=None, comp=None, prefix2=None, argv=None):
    """
    Function to write processing file for density of states (DOS).
    Default: dos-mpid-compound.in
    Also writes input file for partial DOS (PDOS) calculation.
    Default: pdos-mpid-compound.in
    Can find these files inside scf_dir folder.
    This script is run within 'create-inputs' bash script.

    Usage:
    ------
    python script.py mpid comp prefix2

    mpid : str
        Material ID.

    comp : str
        Compound name.

    prefix2 : str
        Prefix for DOS and PDOS files.

    Returns:
    --------
    None
    """
    # FIX(21): ``dos_in`` is the entry point htesp.workflow.run_helper()
    # calls; the three values may also be passed directly.
    if mpid is None or comp is None or prefix2 is None:
        argv = list(sys.argv[1:] if argv is None else argv)
        if len(argv) < 3:
            raise SystemExit("usage: dos.py <mpid> <compound> <prefix>")
        mpid, comp, prefix2 = argv[0], argv[1], argv[2]
    dynmat = prefix2.replace("'", "") + ".dos"
    dynmat1 = prefix2.replace("'", "") + ".pdos"
    with open("scf_dir/dos-{}-{}.in".format(mpid,comp), 'w') as file1:
        file1.write("&dos" + "\n")
        file1.write("prefix={},".format(prefix2) + "\n")
        file1.write("outdir='./'," + "\n")
        file1.write("fildos='{}',".format(dynmat) + "\n")
        file1.write("DeltaE=0.01" + "\n")
        file1.write("/" + "\n")
    with open("scf_dir/pdos-{}-{}.in".format(mpid,comp), 'w') as file1:
        file1.write("&projwfc" + "\n")
        file1.write("prefix={},".format(prefix2) + "\n")
        file1.write("outdir='./'," + "\n")
        file1.write("filpdos='{}',".format(dynmat1) + "\n")
        file1.write("DeltaE=0.01" + "\n")
        file1.write("/" + "\n")

main = dos_in
if __name__ == "__main__":
    dos_in()