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


AiiDA plugins migration workshop – EPFL, 25-29 March 2019

👤 🕔 January 11, 2019 Comments Off on AiiDA plugins migration workshop – EPFL, 25-29 March 2019

An AiiDA plugin migration workshop will be held at EPFL Lausanne, Switzerland, aiming at collecting about 20 participants.

The workshop will start on Monday 25th March at 2PM and end on Friday 29th March at 1PM.

We are in the process of preparing the AiiDA code towards the 1.0 release, in which we have recently introduced python 2 + python 3 support (already available in the 1.0 alpha releases). While we strive to always maintain back-compatibility, we have realised that there were a few needed improvements to the API and we felt that the 1.0 release was the right moment to introduce them. (Note: while existing “codebases” will need (often very straightforward) migration-which is
what this workshop is for-existing “databases” will be fully compatible and be automatically migrated when users upgrade to AiiDA 1.0).

The aim of this workshop is to directly support AiiDA plugin developers in the migration of their plugins to support both python 2 and python 3, as well as the changes introduced in AiiDA 1.0.

This workshop is focused on migrating existing plugins (a full list of the plugins supporting almost 60 different codes can be found on the AiiDA plugin registry page). Another tutorial for new developers of plugins and workflows will be held in Lausanne in the week 20-24 May 2019 and will be advertised soon (stay tuned!).

We will also reserve some time for discussions on plugin interfaces and their homogenisation and common APIs, exploiting this unique occasion bringing together many plugin developers.

Main topics

  • explanation of the changes on 1.0;
  • hands-on workshop on porting plugins to py2+3 and new aiida 1.0;
  • discussions on common interfaces to different plugins for common functionalities (e.g. crystal structure relaxation, band structure, …);
  • discussion of automated plugin testing against different versions of AiiDA, python, …

Every day there will be an informal coffee break from 11:00 – 11:15 and 16:00 – 16:15

Monday 25th
2:00 – 2:15: Registration
2:15 – 2:20: Introductory talk
2:20 – 3:00: What is new in v1.0.0
3:00 – 4:15: Talk on backwards incompatible changes
4:15 – 4:45: Coffee break
4:45 – 5:30: Talk on python2/python3 compatibility
5:30 – 6:00: Hands-on plugin migration workshop

Tuesday 26th
09:00 – 09:45: Tutorial on plugin versioning and git-flow model of releasing
09:45 – 11:00: Hands-on plugin migration workshop
13:00 – 14:00: Lunch
14:00 – 18:00: Hands-on plugin migration workshop

Wednesday 27th
09:00 – 13:00: Hands-on plugin migration workshop
13:00 – 14:00: Lunch
14:00 – 14:45: Talk on new workflow and engine features
14:45 – 18:00: Hands-on plugin migration workshop
19:00 – 22:00: Social dinner (place to be announced)

Thursday 28th
09:00 – 13:00: Open discussion on plugin common guidelines and common workflow interfaces
13:00 – 14:00: Lunch
14:00 – 18:00: Hands-on plugin migration workshop

Friday 29th
09:00 – 13:00: Hands-on plugin migration workshop


This workshop is supported by the NCCR MARVEL funded by the Swiss National Science Foundation and by the European H2020 MaX Centre of Excellence.