aiida-phonopy 1.4.0

The official AiiDA plugin for Phonopy

aiida-phonopy

This is the official AiiDA plugin for Phonopy.

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Compatibility

From v0.7.0 this plugin does not support retro-compatibility with previous versions, due to a restructure of the package.

Plugin	AiiDA	Phonopy
>=v1.0.0 < v2.0.0	>=v2.0.0 <v3.0.0	>=v2.14.0 <v3.0.0
>=v0.7.0 < v1.0.0	>=v1.6.0 <v2.0.0	>=v2.14.0 <v3.0.0

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 works:

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

• A. Togo and I. Tanaka, First principles phonon calculations in materials science, Scripta Materialia 108, 1-5 (2015)

• 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)

Please, also cite the underlying Quantum ESPRESSO and Phonopy codes references.

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.