2019, ISSP University of Tokyo, Chiba, Japan

Related resources
Virtual Machine	Quantum Mobile (ISSP special)
python packages	aiida-core 1.0.1, aiida-quantumespresso 3.0.0a5, aiidalab 19.11.0a2
codes	Quantum Espresso 6.4.1

These are the hands-on materials from the 2-day AiiDA tutorial Workshop on Writing reproducible workflows for computational materials science using AiiDA from December 19-20, 2019.

Participants of the tutorial use the Quantum Mobile VirtualBox virtual machine (VM) image linked above on their own computer. The image already contains all the required software. This VM image can be imported from the GUI interface of VirtualBox by “File => Import Appliance” or from the Virtualbox window “[Tools] => [Import]”.

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 Workshop on Writing reproducible workflows for computational materials science using AiiDA was made possible by support from ISSP Univ. Tokyo, MARVEL, and kindly hosted by ISSP Univ. Tokyo.