aiida-vibroscopy 1.1.0

AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO.

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.

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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 .

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 program funded within the scope of the Excellence Strategy of Germany’s federal and state governments;
• the MAPEX Center for Materials and Processes.