aiida-vibroscopy

aiida-vibroscopy

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.

Installation

To install from PyPI, simply execute:

pip install aiida-vibroscopy

or when installing from source:

git clone https://github.com/bastonero/aiida-vibroscopy
pip install .

Command line interface tool

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`.

How to cite

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)

Contributing

Great that you want to contribute! See the developer guide in the documentation for instructions.

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.