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`aiida-phonopy`\n\nThis is the official AiiDA plugin for [Phonopy](https://phonopy.github.io/phonopy/index.html).\n\n|    | |\n|-----|----------------------------------------------------------------------------|\n| Reference | [![DOI](https://img.shields.io/badge/DOI-10.1038/s41524024012363-purple.svg)](https://doi.org/10.1038/s41524-024-01236-3) |\n|Latest release| [![PyPI version](https://badge.fury.io/py/aiida-phonopy.svg)](https://badge.fury.io/py/aiida-phonopy)[![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-phonopy.svg)](https://pypi.python.org/pypi/aiida-phonopy) |\n|Getting help| [![Docs status](https://readthedocs.org/projects/aiida-phonopy/badge)](http://aiida-phonopy.readthedocs.io/) [![Discourse status](https://img.shields.io/discourse/status?server=https%3A%2F%2Faiida.discourse.group%2F)](https://aiida.discourse.group/)\n|Build status| [![Build Status](https://github.com/aiida-phonopy/aiida-phonopy/actions/workflows/ci.yml/badge.svg?branch=main)](https://github.com/aiida-phonopy/aiida-phonopy/actions) [![Coverage Status](https://codecov.io/gh/aiida-phonopy/aiida-phonopy/branch/main/graph/badge.svg)](https://codecov.io/gh/aiida-phonopy/aiida-phonopy) |\n|Activity| [![PyPI-downloads](https://img.shields.io/pypi/dm/aiida-phonopy.svg?style=flat)](https://pypistats.org/packages/aiida-phonopy) [![Commit Activity](https://img.shields.io/github/commit-activity/m/aiida-phonopy/aiida-phonopy.svg)](https://github.com/aiida-phonopy/aiida-phonopy/pulse)\n|Community|  [![Discourse](https://img.shields.io/discourse/topics?server=https%3A%2F%2Faiida.discourse.group%2F\u0026logo=discourse)](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| \u003e=`v1.0.0` \u003c v`2.0.0` | \u003e=`v2.0.0` \u003c`v3.0.0` |  \u003e=`v2.14.0` \u003c`v3.0.0` |\n| \u003e=`v0.7.0` \u003c v`1.0.0` | \u003e=`v1.6.0` \u003c`v2.0.0` |  \u003e=`v2.14.0` \u003c`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’s 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\u003cimg src=\"https://raw.githubusercontent.com/aiida-phonopy/aiida-phonopy/main/docs/source/images/UBREMEN.png\" width=\"300px\" height=\"108px\"/\u003e\n\u003cimg src=\"https://raw.githubusercontent.com/aiida-phonopy/aiida-phonopy/main/docs/source/images/MAPEX.jpg\" width=\"300px\" height=\"99px\"/\u003e\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faiida-phonopy%2Faiida-phonopy","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Faiida-phonopy%2Faiida-phonopy","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faiida-phonopy%2Faiida-phonopy/lists"}