Short AiiDA demos with Jupyter notebooks - April 2017
Jupyter notebooks used in the series of AiiDA short demos, based on AiiDA v0.8.0.
Submit a Quantum ESPRESSO calculation
Date: April 26, 2017
Description: Prepare, store and submit a Quantum ESPRESSO-PW self-consistent calculation for diamond.
Retrieve structures from COD or ICSD
Date: April 26, 2017
Description: Use the AiiDA built-in importers to retrieve atomic structures from crystallographic online databases such as COD and ICSD.
AiiDA provenance graph
Date: April 26, 2017
Description: Use the AiiDA tools to display user-defined portions of its data graph.
AiiDA queries (basic)
Date: April 26, 2017
Description: Use the AiiDA QueryBuilder tool to highlight the connections between nodes in the graph (links).
AiiDA queries (intermediate)
Date: April 26, 2017
Description: Use the AiiDA QueryBuilder to calculate statistics on your graph (e.g. nodes, links, paths).
AiiDA queries (advanced)
Date: April 26, 2017
Description: Use the QueryBuilder to perform a structured data mining task taking advantage of the provenance relationship of the AiiDA graph.
Importing and exporting data with AiiDA
Date: April 26, 2017
Description: Use AiiDA import and export functionalities to share your data with collaborators.
Equation of state workflow
Date: April 26, 2017
Description: Define the sequence of steps for calculating the equation of state of diamond in the AiiDA workflow framework and run it.
Automatic kpoints and pseudos
Date: April 26, 2017
Description: Use the AiiDA interfaces to external tools to optimize the input parameters of your calculations.