olcaoPy/makeinput at master · NDari/olcaoPy · GitHub

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#!/usr/bin/env python

import os
import olcaoPy.control as ctrl

def main():


def removeOldInput:
    '''
    This function will delete any old input files present in the current
    directory.
    '''
    fileName = "olcao.dat"
    if os.path.isfile(fileName):
        os.remove(fileName)
    fileName = "structure.dat"
    if os.path.isfile(fileName):
        os.remove(fileName)
    fileName = "kp-scf.dat"
    if os.path.isfile(fileName):
        os.remove(fileName)
    fileName = "kp.pscf.dat"
    if os.path.isfile(fileName):
        os.remove(fileName)
    fileName = "kp-alt.dat"
    if os.path.isfile(fileName):
        os.remove(fileName)

    edgeTag = []
    edgeTag.append("")
    edgeTag.append("1s_")
    edgeTag.append("2s_")
    edgeTag.append("2p_")
    edgeTag.append("3s_")
    edgeTag.append("3p_")
    edgeTag.append("4s_")
    edgeTag.append("3d_")
    edgeTag.append("4p_")
    edgeTag.append("5s_")
    edgeTag.append("4d_")
    edgeTag.append("5p_")
    edgeTag.append("6s_")
    edgeTag.append("4f_")
    edgeTag.append("5d_")
    edgeTag.append("6p_")
    edgeTag.append("7s_")

    for i in edgeTag:
        fileName = i + "scfV.dat"
        if os.path.isfile(fileName):
            os.remove(fileName)