| Name | aiida-phonopy JSON |
| Version |
1.2.1
JSON |
| download |
| home_page | None |
| Summary | The official AiiDA plugin for Phonopy |
| upload_time | 2025-07-17 17:34:33 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.9 |
| license | None |
| keywords |
aiida
phonopy
workflows
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
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| coveralls test coverage |
No coveralls.
|
# `aiida-phonopy`
This is the official AiiDA plugin for [Phonopy](https://phonopy.github.io/phonopy/index.html).
| | |
|-----|----------------------------------------------------------------------------|
|Latest release| [](https://badge.fury.io/py/aiida-phonopy)[](https://pypi.python.org/pypi/aiida-phonopy) |
|Getting help| [](http://aiida-phonopy.readthedocs.io/) [](https://aiida.discourse.group/)
|Build status| [](https://github.com/aiida-phonopy/aiida-phonopy/actions) [](https://codecov.io/gh/aiida-phonopy/aiida-phonopy) |
|Activity| [](https://pypistats.org/packages/aiida-phonopy) [](https://github.com/aiida-phonopy/aiida-phonopy/pulse)
|Community| [](https://aiida.discourse.group/)
## 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` < v`2.0.0` | >=`v2.0.0` <`v3.0.0` | >=`v2.14.0` <`v3.0.0` |
| >=`v0.7.0` < v`1.0.0` | >=`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*](https://doi.org/10.1038/s41524-024-01236-3), npj Computational Materials **10**, 55 (2024)
* A. Togo and I. Tanaka, [*First principles phonon calculations in materials science*](http://dx.doi.org/10.1016/j.scriptamat.2015.07.021), 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*](https://doi.org/10.1038/s41597-020-00638-4), 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*](https://www.sciencedirect.com/science/article/pii/S0927025620305772), 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](https://www.uni-bremen.de/u-bremen-excellence-chairs) program funded within the scope of the [Excellence Strategy of Germany’s federal and state governments](https://www.dfg.de/en/research_funding/excellence_strategy/index.html);
* the [MAPEX](https://www.uni-bremen.de/en/mapex) Center for Materials and Processes.
<img src="https://raw.githubusercontent.com/aiida-phonopy/aiida-phonopy/main/docs/source/images/UBREMEN.png" width="300px" height="108px"/>
<img src="https://raw.githubusercontent.com/aiida-phonopy/aiida-phonopy/main/docs/source/images/MAPEX.jpg" width="300px" height="99px"/>
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"description": "# `aiida-phonopy`\n\nThis is the official AiiDA plugin for [Phonopy](https://phonopy.github.io/phonopy/index.html).\n\n| | |\n|-----|----------------------------------------------------------------------------|\n|Latest release| [](https://badge.fury.io/py/aiida-phonopy)[](https://pypi.python.org/pypi/aiida-phonopy) |\n|Getting help| [](http://aiida-phonopy.readthedocs.io/) [](https://aiida.discourse.group/)\n|Build status| [](https://github.com/aiida-phonopy/aiida-phonopy/actions) [](https://codecov.io/gh/aiida-phonopy/aiida-phonopy) |\n|Activity| [](https://pypistats.org/packages/aiida-phonopy) [](https://github.com/aiida-phonopy/aiida-phonopy/pulse)\n|Community| [](https://aiida.discourse.group/)\n\n## Compatibility\n\nFrom `v0.7.0` this plugin does not support retro-compatibility with previous versions,\ndue to a restructure of the package.\n\n| Plugin | AiiDA | Phonopy |\n|-|-|-|\n| >=`v1.0.0` < v`2.0.0` | >=`v2.0.0` <`v3.0.0` | >=`v2.14.0` <`v3.0.0` |\n| >=`v0.7.0` < v`1.0.0` | >=`v1.6.0` <`v2.0.0` | >=`v2.14.0` <`v3.0.0` |\n\n## Installation\n\nTo install from PyPI, simply execute:\n\n pip install aiida-phonopy\n\nor when installing from source:\n\n git clone https://github.com/aiida-phonopy/aiida-phonopy\n pip install .\n\n## How to cite\n\nIf you use this plugin for your research, please cite the following works:\n\n* L. Bastonero and N. Marzari, [*Automated all-functionals infrared and Raman spectra*](https://doi.org/10.1038/s41524-024-01236-3), npj Computational Materials **10**, 55 (2024)\n\n* A. Togo and I. Tanaka, [*First principles phonon calculations in materials science*](http://dx.doi.org/10.1016/j.scriptamat.2015.07.021), Scripta Materialia **108**, 1-5 (2015)\n\n* S. P. Huber _et al._, [*AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance*](https://doi.org/10.1038/s41597-020-00638-4), Scientific Data **7**, 300 (2020)\n\n* M. Uhrin _et al._, [*Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows*](https://www.sciencedirect.com/science/article/pii/S0927025620305772), Computational Materials Science **187**, 110086 (2021)\n\nPlease, also cite the underlying Quantum ESPRESSO and Phonopy codes references.\n\n## License\n\nThe `aiida-phonopy` plugin package is released under the MIT license.\nSee the `LICENSE.txt` file for more details.\n\n\n## Acknowlegements\n\nWe acknowledge support from:\n* the [U Bremen Excellence Chairs](https://www.uni-bremen.de/u-bremen-excellence-chairs) program funded within the scope of the [Excellence Strategy of Germany\u2019s federal and state governments](https://www.dfg.de/en/research_funding/excellence_strategy/index.html);\n* the [MAPEX](https://www.uni-bremen.de/en/mapex) Center for Materials and Processes.\n\n<img src=\"https://raw.githubusercontent.com/aiida-phonopy/aiida-phonopy/main/docs/source/images/UBREMEN.png\" width=\"300px\" height=\"108px\"/>\n<img src=\"https://raw.githubusercontent.com/aiida-phonopy/aiida-phonopy/main/docs/source/images/MAPEX.jpg\" width=\"300px\" height=\"99px\"/>\n",
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