1. What is AiiDA-Vibroscopy?

AiiDA-Vibroscopy is a collection of high-level workflows for the automated computation of harmonic phonons and vibrational spectra using any functional and pseudopotential formalism. It is based on top of the aiida-quantumespresso and aiida-phonopy plugins, relying respectively on the Quantum ESPRESSO and Phonopy codes.

All-functionals IR and Raman spectra

Vibroscopy provides you with an highly optimized workflow for the computation of vibrational spectra, allowing for the use of any functional.

Highly optimized, automated workflows

The provided workflows are standardized to replace repetitive scripting, and are optimized to maximally minimize the walltime consumption.

Data management

All the information is efficiently stored in a unique data type, the VibrationalData, so that all the information are gathered together simplifying its access.

Reproducibility

Thanks to AiiDA, it is possible to reproduce the results of a calculation, or to continue a workflow from a previous state.

Shareability

As for any other AiiDA plguin, the workflows and data can be shared with others, by exporting them to a portable archive format.

This can be used to share workflows with collaborators, or to publish workflows and data on to cloud archives such as Materials Cloud.