AiiDA Phonopy
An AiiDA plugin package to integrate the phonopy software.
Compute and store phonon related properties of materials with the popular open source phonopy code
with automatic data provenance provided by AiiDA.
aiida-phonopy version: 1.1.3
Instructions to install, configure and setup the plugin package.
Easy examples to take the first steps with the plugin package.
Hands-on guides to achieve specific goals.
Detailed background information on various concepts.
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 works:
Atsushi Togo and Isao Tanaka, First principles phonon calculations in materials science, Scripta Materialia 108, 1-5 (2015)
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 U Bremen Excellence Chair program funded within the scope of the Excellence Strategy of Germany’s federal and state governments. |
|
The MAPEX Center for Materials and Processes. |
|
