Metadata-Version: 2.5
Name: aiida-vibroscopy
Version: 1.7.0
Summary: AiiDA plugin for vibrational spectroscopy using Quantum ESPRESSO
Project-URL: Source, https://github.com/bastonero/aiida-vibroscopy
Author-email: Lorenzo Bastonero <bastonero.lorenzo@gmail.com>
License: Non-Commercial, End-User Software License Agreement for AiiDA-Vibroscopy
        
        Copyright (c), 2021-2024,  University of Bremen, Germany (U Bremen Excellence Chair),
        École Polytechnique Fédérale de Lausanne (Theory and Simulation of Materials (THEOS)
        and National Centre for Computational Design and Discovery of Novel Materials
        (NCCR MARVEL)), Switzerland and Paul Scherrer Institut (Laboratory for Materials
         Simulations (LMS)), Switzerland. All rights reserved.
        
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        5. LICENSEE agrees that he/she shall make the following acknowledgement in
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        Nicola Marzari, Automated all-functionals infrared and Raman spectra,
        npj Computational Materials 10, 55 (2024), DOI: 10.1038/s41524-024-01236-3";
        "Sebastiaan. P. Huber, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid
        Kahle, Rico Häuselmann, Dominik Gresch, Tiziano Müller, Aliaksandr V.
        Yakutovich, Casper W. Andersen, Francisco F. Ramirez, Carl S. Adorf, Fernando
        Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys,
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        Giovanni Pizzi, AiiDA 1.0, a scalable computational infrastructure for
        automated reproducible workflows and data provenance,
        Scientific Data 7, 300 (2020), DOI: 10.1038/s41597-020-00638-4"
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License-File: LICENSE.txt
Keywords: aiida,workflows
Classifier: Development Status :: 5 - Production/Stable
Classifier: Framework :: AiiDA
Classifier: License :: Other/Proprietary License
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Programming Language :: Python :: 3.14
Requires-Python: >=3.10
Requires-Dist: aiida-core~=2.8
Requires-Dist: aiida-phonopy~=1.5
Requires-Dist: aiida-quantumespresso!=4.14,<6.0,>=4.10
Requires-Dist: phonopy<5.0,>=3.0
Requires-Dist: spglib~=2.6
Provides-Extra: docs
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Requires-Dist: sphinx-copybutton~=0.5.2; extra == 'docs'
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Provides-Extra: pre-commit
Requires-Dist: pre-commit>=4.3.0; extra == 'pre-commit'
Provides-Extra: tests
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Requires-Dist: pytest-regressions~=2.8; extra == 'tests'
Requires-Dist: pytest-timeout; extra == 'tests'
Requires-Dist: pytest~=8.4; extra == 'tests'
Description-Content-Type: text/markdown

# 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.

|    | |
|-----|----------------------------------------------------------------------------|
| 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-vibroscopy
    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)


## Contributing

Great that you want to contribute!
See the [developer guide in the documentation](https://aiida-vibroscopy.readthedocs.io/en/latest/reference/developer.html) for instructions.

## 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"/>
