2019, SINTEF, Oslo, Norway

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 for the AiiDA tutorial held at the VASP and AiiDA workshop at SINTEF in Oslo, Norway from September 23-27, 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.

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

aiida-vasp tutorial

The materials for the aiida-vasp tutorial held on September 26-27 can be found in the aiida-vasp documentation.

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