The official AiiDA plugin for Phonopy
Project description
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)
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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.
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