Metadata-Version: 2.1
Name: aiida-vibroscopy
Version: 1.0.1a1
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 :: 4 - Beta
Classifier: Framework :: AiiDA
Classifier: License :: OSI Approved :: MIT 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
Requires-Dist: aiida-core>=2.2.2
Requires-Dist: aiida-quantumespresso>=4.3.0
Requires-Dist: aiida-phonopy>=1.1.3
Requires-Dist: phonopy>=2.19.0,<3.0.0
Requires-Dist: myst-nb~=0.17 ; extra == "docs"
Requires-Dist: jupytext>=1.11.2,<1.15.0 ; extra == "docs"
Requires-Dist: sphinx-togglebutton ; extra == "docs"
Requires-Dist: sphinx~=5.2 ; 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~=2.0.1 ; 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: pytest-regressions~=2.3 ; extra == "tests"
Project-URL: Source, https://github.com/bastonero/aiida-vibroscopy
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: tests

# aiida-vibroscopy
[![pre-commit](https://img.shields.io/badge/pre--commit-enabled-brightgreen?logo=pre-commit&logoColor=white)](https://github.com/pre-commit/pre-commit)

AiiDA plugin that uses finite displacements and fields
to compute phonon properties, dielectric and
Born effective charges tensors, Infrared and Raman spectra.

## 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 .

## 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"/>

