{"id":25020157,"url":"https://github.com/bastonero/aiida-vibroscopy","last_synced_at":"2026-02-27T05:34:02.130Z","repository":{"id":174703109,"uuid":"390674389","full_name":"bastonero/aiida-vibroscopy","owner":"bastonero","description":"Automated all-functionals infrared and Raman spectra, and 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aiida-vibroscopy\n\nAiiDA plugin that uses finite displacements and fields\nto compute phonon properties, dielectric, Born effective charges,\n Raman, non-linear optical susceptibility, and Pockels tensors,\ncoming with lots of post-processing tools to compute infrared (absorption\nand reflectivity) and Raman spectra in different settings.\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-vibroscopy.svg)](https://badge.fury.io/py/aiida-vibroscopy)[![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-vibroscopy.svg)](https://pypi.python.org/pypi/aiida-vibroscopy) |\n|Getting help| [![Docs status](https://readthedocs.org/projects/aiida-vibroscopy/badge)](http://aiida-vibroscopy.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/bastonero/aiida-vibroscopy/actions/workflows/ci.yml/badge.svg?branch=main)](https://github.com/bastonero/aiida-vibroscopy/actions) [![Coverage Status](https://codecov.io/gh/bastonero/aiida-vibroscopy/branch/main/graph/badge.svg)](https://codecov.io/gh/bastonero/aiida-vibroscopy) |\n|Activity| [![PyPI-downloads](https://img.shields.io/pypi/dm/aiida-vibroscopy.svg?style=flat)](https://pypistats.org/packages/aiida-vibroscopy) [![Commit Activity](https://img.shields.io/github/commit-activity/m/bastonero/aiida-vibroscopy.svg)](https://github.com/bastonero/aiida-vibroscopy/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## Installation\nTo install from PyPI, simply execute:\n\n    pip install aiida-vibroscopy\n\nor when installing from source:\n\n    git clone https://github.com/bastonero/aiida-vibrosopy\n    pip install .\n\n## Command line interface tool\nThe plugin comes with a builtin CLI tool: `aiida-vibroscopy`.\nFor example, the following command should print:\n\n```console\n\u003e aiida-vibroscopy launch --help\nUsage: aiida-vibroscopy launch [OPTIONS] COMMAND [ARGS]...\n\n  Launch workflows.\n\nOptions:\n  -v, --verbosity [notset|debug|info|report|warning|error|critical]\n                                  Set the verbosity of the output.\n  -h, --help                      Show this message and exit.\n\nCommands:\n  dielectric      Run an `DielectricWorkChain`.\n  harmonic        Run a `HarmonicWorkChain`.\n  iraman-spectra  Run an `IRamanSpectraWorkChain`.\n  phonon          Run an `PhononWorkChain`.\n```\n\n## How to cite\n\nIf you use this plugin for your research, please cite the following works:\n\n\u003e Lorenzo Bastonero and Nicola 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\u003e Sebastiaan. 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\u003e Martin 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\nIf you also calculate the Pockels tensors in a post-processing step, please also consider to cite:\n\n\u003e Virginie de Mestral _el al._, [*Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate*](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.111.184306), Phys. Rev. B **111**, 184306 (2025)\n\n\n## License\nThe `aiida-vibroscopy` plugin package is released under a special academic license.\nSee the `LICENSE.txt` file for more details.\n\n\n## Acknowlegements\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%2Fbastonero%2Faiida-vibroscopy","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fbastonero%2Faiida-vibroscopy","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fbastonero%2Faiida-vibroscopy/lists"}