Prerequisite	Version
Virtual Machine	Quantum Mobile 19.05.0-tutorial
python packages	aiida-core 1.0.0b3, aiida-quantumespresso 3.0.0a3, aiidalab 19.05
codes	Quantum Espresso 6.3

These are the notes of the AiiDA tutorial on writing reproducible workflows for computational materials science which took place from May 21-24, 2019 at EPF Lausanne, Switzerland.

While participants of the tutorial used virtual machines on a cloud service, you can follow the tutorial just as well using the Quantum Mobile VirtualBox image linked above.

Writing reproducible workflows for computational materials science

Sections

• 1. Getting set up
• 2. Verdi command line
• 3. Verdi shell and AiiDA objects
• 4. Submit, monitor and debug calculations
• 5. Queries in AiiDA: The Querybuilder
• 6. Workflows
• 7. 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

Acknowledgements

The AiiDA tutorial on writing reproducible workflows for computational materials science was made possible by support from MARVEL, Psi-k, MaX, swissuniversitites and INTERSECT, and kindly hosted by EPFL.