2019, Xiamen University, Xiamen, China

Related resources
Virtual Machine	Quantum Mobile 19.09.0
python packages	aiida-core 1.0.0b6, aiida-quantumespresso 3.0.0a5, aiidalab 19.08.0a1
codes	Quantum Espresso 6.4.1

These are the hands-on materials from the 1-day AiiDA tutorial, part of the International Workshop on Chemistry and Machine-learning at Xiamen University from September 2-6, 2019.

While participants of the tutorial used virtual machines on a cloud service, one can follow the tutorial just as well using the Quantum Mobile VirtualBox image linked above. The image already contains all the required software.

AiiDA hands-on materials

Demo

• 1. Getting set up
• 2. A first taste

In-depth tutorial

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

Appendices

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