Examples

A collection of worked examples. They are executed when the documentation is built and rendered as a gallery; each can also be downloaded as an executable Jupyter notebook for further experimentation.

Every example runs a real AiiDA workflow in a temporary, throwaway profile (set up by a shared helper, _aiida_setup.py), plots the scientific result, and visualises the AiiDA provenance graph that records how it was produced.

Sample data (CASTEP and Phonopy inputs) is bundled in the repository’s tests/data directory and located by the examples at runtime.

Phonon band structure from CASTEP force constants

Phonon band structure from CASTEP force constants

Phonon density of states from CASTEP force constants

Phonon density of states from CASTEP force constants

TOSCA spectrum from CASTEP force constants

TOSCA spectrum from CASTEP force constants

Band structure and DOS from Phonopy input

Band structure and DOS from Phonopy input

TOSCA spectrum from precomputed phonon modes

TOSCA spectrum from precomputed phonon modes