aiida-phonopy

aiida-phonopy

This is the official AiiDA plugin for Phonopy.

Compatibility

From v0.7.0 this plugin is not backward compatible with previous versions, due to a restructuring of the package.

Installation

To install from PyPI, simply execute:

pip install aiida-phonopy

or when installing from source:

git clone https://github.com/aiida-phonopy/aiida-phonopy
pip install .

How to cite

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

• L. Bastonero and N. Marzari, Automated all-functionals infrared and Raman spectra, npj Computational Materials 10, 55 (2024)

Please, also cite the respective Phonopy and AiiDA references:

• 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)

• S. P. Huber et al., AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020)

• M. Uhrin et al., Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows, Computational Materials Science 187, 110086 (2021)

License

The aiida-phonopy plugin package is released under the MIT license. See the LICENSE.txt file for more details.

Acknowlegements

We acknowledge support from:

• the U Bremen Excellence Chairs program funded within the scope of the Excellence Strategy of Germany’s federal and state governments;
• the MAPEX Center for Materials and Processes.