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Description:
aiidavibroscopy 1.1.1
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 .
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, 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, 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, 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 program funded within the scope of the Excellence Strategy of Germany’s federal and state governments;
the MAPEX Center for Materials and Processes.
License
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
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