Metadata-Version: 2.1
Name: aiida-vibroscopy
Version: 1.1.1
Summary: AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO.
Keywords: aiida,workflows
Author-email: Lorenzo Bastonero <bastonero.lorenzo@gmail.com>
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Classifier: Development Status :: 5 - Production/Stable
Classifier: Framework :: AiiDA
Classifier: License :: Other/Proprietary License
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Dist: aiida-core>=2.2.2,<3.0.0
Requires-Dist: aiida-quantumespresso>=4.3.0
Requires-Dist: aiida-phonopy>=1.1.3
Requires-Dist: spglib<2.5
Requires-Dist: phonopy>=2.19.0,<=2.25.0
Requires-Dist: myst-nb~=1.0.0 ; extra == "docs"
Requires-Dist: sphinx~=6.2.1 ; extra == "docs"
Requires-Dist: sphinx-copybutton~=0.5.2 ; extra == "docs"
Requires-Dist: sphinx-book-theme~=1.0.1 ; extra == "docs"
Requires-Dist: sphinx-design~=0.4.1 ; extra == "docs"
Requires-Dist: sphinxcontrib-details-directive~=0.1.0 ; extra == "docs"
Requires-Dist: sphinx-autoapi~=3.0.0 ; extra == "docs"
Requires-Dist: myst_parser~=1.0.0 ; extra == "docs"
Requires-Dist: sphinx-togglebutton ; extra == "docs"
Requires-Dist: pre-commit~=2.17 ; extra == "pre-commit"
Requires-Dist: pylint==2.13.7 ; extra == "pre-commit"
Requires-Dist: pylint-aiida~=0.1.1 ; extra == "pre-commit"
Requires-Dist: toml ; extra == "pre-commit"
Requires-Dist: pgtest~=1.3 ; extra == "tests"
Requires-Dist: pytest~=6.0 ; extra == "tests"
Requires-Dist: coverage[toml] ; extra == "tests"
Requires-Dist: pytest-cov ; extra == "tests"
Requires-Dist: pytest-regressions~=2.3 ; extra == "tests"
Requires-Dist: pytest-timeout ; extra == "tests"
Project-URL: Source, https://github.com/bastonero/aiida-vibroscopy
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: tests

# aiida-vibroscopy

AiiDA plugin that uses finite displacements and fields
to compute phonon properties, dielectric, Born effective charges,
 Raman and non-linear optical susceptibility tensors,
coming with lots of post-processing tools to compute infrared and
Raman spectra in different settings.

|    | |
|-----|----------------------------------------------------------------------------|
|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 .

## How to cite

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

* 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)

* 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)

* 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/S0010465522001746), Computational Materials Science **187**, 110086 (2021)

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

## 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"/>

