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#include <iostream> | |
#include <fstream> | |
#include <sstream> | |
#include <stdlib.h> | |
#include <iomanip> | |
#include <stdio.h> | |
#include <string> | |
#include <cmath> | |
#include <vector> | |
#include <algorithm> |
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#include <iostream> | |
#include <fstream> | |
#include <string> | |
#include <iomanip> | |
#include <stdlib.h> | |
#include <sstream> | |
#include <vector> | |
#include <algorithm> | |
#include <iterator> |
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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 |
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#!/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 |
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#!/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 !!! # | |
# # | |
#**************************************************************************************************# |
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#!/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!!!!! | |
# |
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#!/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 |
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#!/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 | |
''' |
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#!/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). |
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#!/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 |
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