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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.

PRACE-MaX tutorial on high-throughput computations

The instructions below have been converted from the original LaTeX source. See also the original PDF.

Sections

• 1. Preliminaries
• 2. Verdi command line
• 3. Verdi shell and AiiDA objects
• 4. Submit, monitor and debug calculations
• 5. Queries in AiiDA: The Querybuilder
• 6. AiiDA Workflows
• 7. A real-world WorkChain: computing a band structure

Appendices

• 1. Calculation input validation
• 2. Restarting calculations
• 3. Queries in AiiDA - Examples and Exercises
• 4. More workflow logic: while loops and conditional statements