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

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

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

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

#!/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

#!/bin/bash

#**************************************************************************************************#
#                                                                                                  #
#   Created on 06/05/2016 at 02:00 PM                                                              #
#   Author: Asif Iqbal Bhatti                                                                      #
#   Extracting site projected orbitals for a selected atom                                         #
#   Usage: Run the file in the directory where VASP files are located !!!                          #
#                                                                                                  #
#**************************************************************************************************#

Asif-Iqbal-Bhatti

#!/usr/bin/env python
#
#
####   DATE        : 08/July/2018
####   Author      : Asif Iqbal
####   Script      : For changing mol2 variables
####   USE         : ./script.py filename.mol2
####   Edit mol2 file to remove empty line generated from chimera
#      coordinate counting should start form the 7th ROW!!!!!
#

Asif-Iqbal-Bhatti

#!/usr/bin/env python3

'''
#####---------------------------------------------------------
#####---------------------------------------------------------
#    Credit	: 	Asif Iqbal BHATTI
#    CODE to: 	OBTAIN Elastic properties form OUTCAR files,
#               compare POSCAR and CONTCAR volume deformation
#               upon minimization, and extract energy from a number
#				of directories.  

Asif-Iqbal-Bhatti

#!/bin/bash
#
#   USAGE: script to extract energy from each folder. This script output energy-vs-volume
#          and energy-vs-strain output files. The units are converted from eV to Ha
#          and A3 to Bohr3.
#
echo -e "************************************************************************* \e[92m"
echo "*************************************************************************"
echo -e "*************************************************************************\e[0m"

Asif-Iqbal-Bhatti

#!/usr/bin/env python3

'''
# | Elastic Properties
# | Code for calculating mechanical properties 
#   from Energy vs Strain relationship
# 
# Equations can be found at Golesorkhtabar, R., Pavone, P., Spitaler, J., 
# Puschnig, P. & Draxl, C. ElaStic: A tool for calculating second-order elastic 
# constants from first principles. Comput. Phys. Commun. 184, 1861–1873 (2013).