aiida-phonopy
This is the official AiiDA plugin for Phonopy.
| Reference |  |
| Latest release |   |
| Getting help |   |
| Build status |   |
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Compatibility
From v0.7.0 this plugin is not backward compatible with previous versions,
due to a restructuring of the package.
| Plugin | AiiDA | Phonopy |
|---|---|---|
>=v1.8 < v2.0 |
>=v2.8 <v3.0 |
>=v4.0 <v5.0 |
>=v1.5 < v1.7 |
>=v2.8 <v3.0 |
>=v3.0 <v4.0 |
>=v1.0 < v1.5 |
>=v2.0 <v3.0 |
>=v2.14 <v3.0 |
>=v0.7 < v1.0 |
>=v1.6 <v2.0 |
>=v2.14 <v3.0 |
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 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)
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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.
Release files for aiida-phonopy 1.8.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| aiida_phonopy-1.8.0.tar.gz | 265.1 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| aiida_phonopy-1.8.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 311.5 kB
Release files / aiida_phonopy-1.8.0.tar.gz
| Download URL | aiida_phonopy-1.8.0.tar.gz |
|---|---|
| Size | 265.1 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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Release files / aiida_phonopy-1.8.0-py3-none-any.whl
| Download URL | aiida_phonopy-1.8.0-py3-none-any.whl |
|---|---|
| Size | 46.4 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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No |
| Uploaded via |
python-requests/2.34.2
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