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aiida-tutorials

AiiDA tutorials web site

PRACE-MaX tutorial on high-throughput computations

The PRACE-MaX Tutorial on high-throughput computations: general methods and applications using AiiDA was held from May 30th to June 1st, 2018 at the Cineca HPC facility in Bologna, Italy.

The instructions of the tutorial are found below, converted from the original LaTeX source to MarkDown.

Sections

Preliminaries

Verdi command line

Verdi shell and AiiDA onjects

Submit, monitor and debug calculations

Queries in AiiDA: The QueryBuilder

AiiDA Workflows: workfunctions, workchains

WorkChains, a real-world example: computing a band structure

Appendices

Calculation input validation

Restarting calculations

Queries in AiiDA - Examples and exercises

More workflow logic: while loops and conditional statements