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.

New in version 1.2.0: New automated workflow to compute phonons using any ASE calculator!
Check out the PhonopyAseWorkChain and the new tutorial!

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Get started

Instructions to install, configure and setup the plugin package.

To the installation guides

Tutorials

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

To the tutorials

How-to guides

Hands-on guides to achieve specific goals.

To the how-to guides

Topic guides

Detailed background information on various concepts.

To the topic guides

Reference guides

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

To the reference guides

How to cite

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

Lorenzo Bastonero and Nicola Marzari, Automated all-functionals infrared and Raman spectra, npj Computational Materials 10, 55 (2024)

A. Togo, L. Chaput, T. Tadano, and Isao Tanaka, Implementation strategies in phonopy and phono3py, J. Phys. Condens. Matter 35, 353001-1-22 (2023)

A. Togo, First-principles Phonon Calculations with Phonopy and Phono3py, J. Phys. Soc. Jpn. 92, 012001-1-21 (2023)

Sebastiaan. P. Huber et al., 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.