aiida-vibroscopy 1.4.0
AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO.
Requires Python: >=3.8
Keywords: aiida, workflows

# 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) |
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## 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.

<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"/>