aiida-vibroscopy 1.2.0

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 .

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:

• 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.