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.
Instructions to install, configure and setup the plugin package.
Easy examples to take the first steps with the plugin package.
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. |
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The EU Centre of Excellence “MaX – Materials Design at the Exascale” (Horizon 2020 EINFRA-5, Grant No. 676598). |
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