Asif-Iqbal-Bhatti

#!/bin/bash -e

echo "     ------------------------"
echo "          Bader analysis     "
echo "     ------------------------"
echo "     Reading "free-Atoms/Bonds.csv/txt" from Mercury software file !!!"
echo "     Reading "dipole.yaml" from bader output file"

if [[ -e charges.dat ]] ; then
      rm -r charges.dat

Asif-Iqbal-Bhatti

import sys
import subprocess
import os

##usage: python Hirshfeld_extract.py FHI-aim_outputfile

print "Writing to a file..."
f = open('hir.dat', 'w')
print "Name of the file:  ", f.name

Asif-Iqbal-Bhatti

#include <iostream>
#include <fstream>
#include <string>
#include <iomanip>
#include <stdlib.h>
#include <sstream>
#include <vector>
#include <algorithm>
#include <iterator>

Asif-Iqbal-Bhatti

#include <iostream>
#include <fstream>
#include <sstream>
#include <stdlib.h>
#include <iomanip>
#include <stdio.h>
#include <string>
#include <cmath>
#include <vector>
#include <algorithm>

Asif-Iqbal-Bhatti

#!/usr/bin/env python

from lxml import etree
import xml.etree.ElementTree as xml
from math import *
import sys, getopt, os
from sys import stdout
from array import *
import numpy as np