https://github.com/bastonero/aiida-vibroscopy

Automated all-functionals infrared and Raman spectra, and phonons.
https://github.com/bastonero/aiida-vibroscopy

dft dielectric infrared-spectra phonon raman-spectra vibrational-spectroscopy

Last synced: 4 months ago
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Automated all-functionals infrared and Raman spectra, and phonons.

• Host: GitHub
• URL: https://github.com/bastonero/aiida-vibroscopy
• Owner: bastonero
• License: other
• Created: 2021-07-29T09:41:33.000Z (almost 5 years ago)
• Default Branch: main
• Last Pushed: 2025-07-17T17:43:07.000Z (11 months ago)
• Last Synced: 2025-07-17T20:22:33.184Z (11 months ago)
• Topics: dft, dielectric, infrared-spectra, phonon, raman-spectra, vibrational-spectroscopy
• Language: Python
• Homepage: https://aiida-vibroscopy.readthedocs.io/en/latest/
• Size: 96.4 MB
• Stars: 7
• Watchers: 1
• Forks: 2
• Open Issues: 13
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG.md
  • License: LICENSE.txt

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README

          
# aiida-vibroscopy

AiiDA plugin that uses finite displacements and fields

to compute phonon properties, dielectric, Born effective charges,

 Raman, non-linear optical susceptibility, and Pockels tensors,

coming with lots of post-processing tools to compute infrared (absorption

and reflectivity) and Raman spectra in different settings.

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| Reference | [![DOI](https://img.shields.io/badge/DOI-10.1038/s41524024012363-purple.svg)](https://doi.org/10.1038/s41524-024-01236-3) |

|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) |

|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/)

|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) |

|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)

|Community|  [![Discourse](https://img.shields.io/discourse/topics?server=https%3A%2F%2Faiida.discourse.group%2F&logo=discourse)](https://aiida.discourse.group/)

## Installation

To install from PyPI, simply execute:

    pip install aiida-vibroscopy

or when installing from source:

    git clone https://github.com/bastonero/aiida-vibrosopy

    pip install .

## Command line interface tool

The plugin comes with a builtin CLI tool: `aiida-vibroscopy`.

For example, the following command should print:

```console

> aiida-vibroscopy launch --help

Usage: aiida-vibroscopy launch [OPTIONS] COMMAND [ARGS]...

  Launch workflows.

Options:

  -v, --verbosity [notset|debug|info|report|warning|error|critical]

                                  Set the verbosity of the output.

  -h, --help                      Show this message and exit.

Commands:

  dielectric      Run an `DielectricWorkChain`.

  harmonic        Run a `HarmonicWorkChain`.

  iraman-spectra  Run an `IRamanSpectraWorkChain`.

  phonon          Run an `PhononWorkChain`.

```

## How to cite

If you use this plugin for your research, please cite the following works:

> 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)

> 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)

> 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)

Please, also cite the underlying **Quantum ESPRESSO** and **Phonopy** codes references.

If you also calculate the Pockels tensors in a post-processing step, please also consider to cite:

> 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)

## License

The `aiida-vibroscopy` plugin package is released under a special academic 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.