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Welcome to the AtomistIICO Repository!

This repository provides a curated collection of scripts for Quantum ESPRESSO, YAMBO, and GPAW, designed to facilitate the post-processing of data from condensed matter and materials science simulations.

Objectives

The primary goals of this repository are:

  • Share useful scripts – ready-to-use tools tailored for Quantum ESPRESSO, YAMBO, and GPAW users.
  • Streamline post-processing – simplify and enhance workflows for analyzing computational data.
  • Foster collaboration – encourage contributions from the community to expand and improve the collection.

Acknowledgments

We gratefully acknowledge the support provided by:

SECTIHI Logo

Secretaría de Ciencia, Humanidades, Tecnología e Innovación

LNS Logo

Laboratorio Nacional de Supercómputo del Sureste de México

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Repository for analyzing atomistic simulations based on density functional theory (DFT) and many-body quantum approaches.

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