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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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:
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L. Bastonero and N. Marzari, Automated all-functionals infrared and Raman spectra, npj Computational Materials 10, 55 (2024)
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S. P. Huber et al., AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020)
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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.
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.
