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AiiDA Quantum ESPRESSO

An AiiDA plugin package to integrate the Quantum ESPRESSO software suite. Compute a variety of material properties with the popular open source DFT code with automatic data provenance provided by AiiDA. Geometry optimizations, ground-state electronic structure, band structures, phonons, and much more.

aiida-quantumespresso version: 4.1.0


Get started

Instructions to install, configure and setup the plugin package.

Tutorials

Easy examples to take the first steps with the plugin package.

How-to guides

Hands-on guides to achieve specific goals.

Topic guides

Detailed background information on various concepts.

Reference guides

Detailed reference guides on the application programming and command line interfaces.

How to cite#

If you use this plugin for your research, please cite the following work:

Sebastiaan. P. Huber, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid Kahle, Rico Häuselmann, Dominik Gresch, Tiziano Müller, Aliaksandr V. Yakutovich, Casper W. Andersen, Francisco F. Ramirez, Carl S. Adorf, Fernando Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys, Andrea Cepellotti, Nicolas Mounet, Nicola Marzari, Boris Kozinsky, and Giovanni Pizzi, AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020)

Martin Uhrin, Sebastiaan. P. Huber, Jusong Yu, Nicola Marzari, and Giovanni Pizzi, Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows, Computational Materials Science 187, 110086 (2021)

Acknowledgements#

We acknowledge support from:

The NCCR MARVEL funded by the Swiss National Science Foundation.

marvel

The EU Centre of Excellence “MaX – Materials Design at the Exascale” (Horizon 2020 EINFRA-5, Grant No. 676598).

max

The swissuniversities P-5 project “Materials Cloud”.

swissuniversities