2019, IIT Mandi, Mandi, India

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 3-day AiiDA tutorial National Workshop on Writing reproducible workflows for computational materials science using AiiDA from October 9-11, 2019.

While participants of the tutorial used virtual machines on a cloud service, you can follow the tutorial on your own computer using the Quantum Mobile VirtualBox image linked above. The image already contains all the required software.

Getting started

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

Sections

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

Appendices

• 1. Setting up computers and codes
• 2. General comments
• 3. How to use StructureData
• 4. Internals: Kinds and Sites
• 5. Conversion to/from ASE
• 6. Conversion to/from pymatgen
• 7. Introduction: Pseudopotential families
• 8. Creating a pseudopotential family
• 9. Getting the list of existing families
• 10. Manually adding pseudopotentials
• 11. Calculation input validation
• 12. Restarting calculations
• 13. Queries in AiiDA - Examples and Exercises
• 14. More workflow logic: while loops and conditional statements

Acknowledgements

The National Workshop on Writing reproducible workflows for computational materials science using AiiDA was made possible by support from IIT Mandi and MARVEL, and kindly hosted by IIT Mandi.