Espresso-Automation-Scripts

This repository contains the shell scripts for automating Quantum Espresso Calculations.

Prerequisites

These scripts requires following pacakages installed in the linux box for working.
    1. command line version of f90nml
    2. bash
    3. grep
    4. sed
    5. awk/gawk/nawk

Content

1. vcrelax2scf (Convert vcrelax to scf)
2. ecutwfc.ipynb (Plot ecutwfc convergence test data from Quantum Espresso. )