Automated Interactive Infrastructure and Database for Computational Science

AiiDA is a flexible and scalable informatics' infrastructure to manage, preserve, and disseminate the simulations, data, and workflows of modern-day computational science. Able to store the full provenance of each object, and based on a tailored database built for efficient data mining of heterogeneous results, AiiDA gives the user the ability to interact seamlessly with any number of remote HPC resources and codes, thanks to its flexible plugin interface and workflow engine for the automation of complex sequences of simulations.

Journal ref: G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci. 111, 218-230 (2016)

Open access link: arXiv:1504.0116


This page contains information both on tutorial events (below) and on how you can try AiiDA by yourself with a downloadable tutorial.

Downloadable tutorial

You want to learn AiiDA and try it out? Here you have access to our AiiDA tutorials.
No need to install AiiDA! Just download the VirtualBox Image, start it following the instructions, and follow the tutorial text.

Latest tutorial

Starting from 2019, all AiiDA tutorials can be found on the aiida-tutorials GitHub page.

Older versions

Short video tutorials

We have prepared a number of short (2-5 minutes) introductory and advanced video tutorials on the Materials Cloud Youtube channel.
Check them out!


Upcoming events

Current and past events (tutorials, coding weeks, meetings, …)

  • [Trieste (IT), 15 Dec 2015] AiiDA tutorial for the Master in HPC (with ~10 participants).
  • [Berlin (DE), 5 Feb 2015] AiiDA tutorial for the whole CECAM/Psi-K community, held after the CECAM/Psi-k Research Conference (with ~40 participants)
  • [Zurich (CH), 31 Oct 2014] AiiDA tutorial for members of the MARVEL NCCR  (with ~30 participants)