Asif_em2r Asif-Iqbal-Bhatti

☢️

Manufacturing consent Noam Chomsky

Computational chemist, material scientist, High entropy alloys, Solid state batteries, Hydrogen

Asif-Iqbal-Bhatti / mol2_file_conversion.py

Last active July 8, 2018 11:36

Conversion file from mol2 atom types (generated from Chimera software) to Amber atom types

	#!/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 / extract_procar.sh

Created May 6, 2016 20:17

Extract orbitals from VASP: PROCAR file

	#!/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 / Bader_analysis

Created April 17, 2016 10:17

Script for BigDFT code for extract data generated by Bader analysis

	#!/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 / Hirshfeld_extract

Last active April 17, 2016 10:15

Extract Hirshfels volume from FHI-aim output file to append in the last column of inputfile for Many body theory implemented in FHI-aim

	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 / POSCAR_read.cpp

Created October 25, 2015 11:04

C++ code for reading VASP file.

Asif-Iqbal-Bhatti / crystal_deformation.cpp

Last active October 24, 2015 22:35

C++ code for reading POSCAR file and deforming crystal

Asif-Iqbal-Bhatti / xml2vasp.py

Last active December 13, 2019 15:45

exciting input file to VASP poscar file

	#!/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