2019, EPFL, Lausanne, Switzerland

Related resources
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
videos	recorded lectures and invited talks

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. The image already contains all the required software.

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.