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.
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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 .
The plugin comes with a builtin CLI tool: aiida-vibroscopy.
For example, the following command should print:
> 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`.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, 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, 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, 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, Phys. Rev. B 111, 184306 (2025)
The aiida-vibroscopy plugin package is released under a special academic license.
See the LICENSE.txt file for more details.
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.
