ASC AiiDA tutorials

In-house Atomistic Simulations Centre tutorials - Introduction to AiiDA.

We will focus on the very basics of AiiDA - how it works and what it can do. A comparison with Bash is also presented. We will cover:

• submitting jobs (bash and AiiDA)
• parsing calculation results (bash and AiiDA)
• workflows in AiiDA
• AiiDA WorkFunctions
• AiiDA WorkChains

After completing these tutorials, the student will be prepared to understand the existing WorkChains provided by the various AiiDA plugins and use them for their own research. Examples and tutorials on each WorkChain of each plugin are available in the AiiDA documentation.

Pre-requisites

The software requirements and pre-requisites are as follows:

• Access to Lobster (ASC's HPC facility) is required.
• A working installation of anaconda python on your mac is required.
• no experience/knowledge of DFT is required.
• no experience in running calculations is required.
• no experience in using an HPC resource is required.
• basic python and bash competence would be beneficial.

Sections

0. Installation

Go to ./0.installation and follow the README file.

1. Single calculation

Go to ./1.single_calculation_solid and follow the README file.

2. Workflow

Go to ./2.workflow_vacuum_2Dmaterial and follow the README file.

3. AiiDA WorkFunction

Go to ./3.WorkFunction_vacuum_2Dmaterial and follow the README file.

4. Aiida WorkChain

Go to ./4.WorkChain_vacuum_2Dmaterial and follow the README file.