AtomistIICO Repository Overview

Welcome to the AtomistIICO Repository!

This repository aims to provide a comprehensive collection of scripts for Quantum Espresso and GPAW, designed to facilitate the post-processing of data from computational physics and materials science simulations.

Objectives

The primary objectives of this repository are:

• To Share Useful Scripts: A curated set of scripts tailored for Quantum Espresso and GPAW users.
• To Streamline Post-Processing: Simplify and enhance the post-processing steps involved in computational data analysis.
• To Foster Collaboration: Encourage collaboration and contributions from the community to expand and improve the script collection.

Acknowledgments

The authors thankfully acknowledge the computer resources, technical expertise and support provided by the Laboratorio Nacional de Supercómputo del Sureste de México, CONACYT member of the network of national laboratories.