AiiDA Demonstration

This tutorial is a demonstration of the AiiDA workflow manager. It is intended to:

1. Give a brief overview of the main features of AiiDA

2. Show how it can be used to set up and run quantum calculations, using Quantum ESPRESSO as an example.

3. Show how the results of these calculations can be explored.

4. Show how calculation can be combined into complex workflow and run in high-throughput.

Interacting with the tutorial

The tutorial is divided into a number of sections, most of which are written Jupyter notebook, that can be run within the Conda environment provided in environment.yaml.

Using Binder

The easiest way to run the notebooks is to click on the Binder badge below, which will launch a Binder instance with the environment pre-installed.

Alternatively, any page with a 🚀 icon can be launched in Binder by clicking on it.

Locally

Alternatively, you can run the tutorial locally, by following the instructions below.

Install the tutorial

First, clone the tutorial repository:

git clone

Then, install the tutorial environment using mamba:

mamba env create -f environment.yml

Finally, activate the environment:

mamba activate aiida-qe-demo

Then, start the Jupyter notebook server:

jupyter lab