Asif-Iqbal-Bhatti

#!/usr/bin/env python3.11
'''
# AIB_EM
# Asif Iqbal
'''
import os, sys
import pandas as pd
import numpy as np
from ase.io import read, write
import dpdata

Asif-Iqbal-Bhatti

#!/usr/bin/env python3

'''
###
# ML error analysis
# AIB_EM for VASP.6.4.1
###
'''

import os, sys

Asif-Iqbal-Bhatti

#!/bin/bash
#------------------------------------------------------------------------------------------
# |||--> b means burger vector
# |||--> b = a*1/2[111] ;|b| = a*sqrt(3)/2
# |||--> On the (110) plane the slip occur at <1-11> 
# |||--> For gamma surface vary b form 0b to 1b
# Some bcc materials (e.g. α-Fe) can contain up to 48 slip systems. 
# There are six slip planes of type {110}, each with two <111> directions (12 systems). 
# There are 24 {123} and 12 {112} planes each with one <111> direction (36 systems, 
# for a total of 48). While the {123} and {112} planes are not exactly identical in 

Asif-Iqbal-Bhatti

#!/usr/bin/env python3

import numpy as np
import os, sys, subprocess
from scipy import linalg as LA
import matplotlib.pyplot as plt

''' The complication that arises by parsing the data from the file is 
the trailing empty lines and tabs that need to be deleted before it 
can be read. In the case of a simple file format, there is no need for 

Asif-Iqbal-Bhatti

#!/usr/bin/env python3.6
#_____________________________________________________________________________
'''
USAGE: 	python3 script to create directories for POSCAR files generated from
		    PHONOPY code.

Credit: Asif Iqbal Bhatti
DATED:	19-01-2020

'''

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).

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

'''
#####---------------------------------------------------------
#####---------------------------------------------------------
#    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

#!/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

#!/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 !!!                          #
#                                                                                                  #
#**************************************************************************************************#