AiiDA
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

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Report on AiiDA tutorial: 24-25 January 2017 at ICTP in Trieste, Italy.

👤 🕔 January 27, 2017 Comments Off on Report on AiiDA tutorial: 24-25 January 2017 at ICTP in Trieste, Italy.

The end of January of 2017 saw the eighth hands-on tutorial for AiiDA within the “Advanced Workshop on High-Performance & High-Throughput Materials Simulations using Quantum ESPRESSO” organised at and by ICTP in Trieste. The tutorial was kicked off by an introductory lecture by Giovanni Pizzi (EPFL), explaining the philosophy and architecture behind AiiDA, and how the ADES model facilitates and simplifies performing and sharing calculations, under the umbrella of complete data provenance. After the scene was set, the approximately 75 participants went to their workstations to start with the first of the hands-on sessions. A completely configured virtual machine was provided for each individual participant, to which they only had to login and they were on their way. The first session served to familiarize the users with Verdi, a command line interface which acts as the user’s tool to interact with AiiDA. With the tools in hand to put AiiDA to good use, the participants learned by example how a Quantum Espresso calculation can be easily launched as AiiDA takes care of a lot of the repetitive work behind the scenes.

The virtual environment in which the participants were working came with a database filled with pre-computed calculations, which allowed the aptitude of AiiDA in working with big data sets to be displayed effortlessly. The QueryBuilder, the tool provided by AiiDA to efficiently query a user’s collection of calculations, was introduced and a step-by-step tutorial showed the participants how it could be used to efficiently analyze a large collection of calculations on perovskites. The final session detailed how the users could easily create such a big collection of calculations themselves, in a high-throughput manner, through the concept of Workflows.

Throughout the tutorial, five members of the AiiDA team were present to answer any questions of the participants and give introductory talks at the beginning of a new hands-on session. After the hands-on sessions, a good portion of the participants gave their feedback on the quality of the tutorial and the impact on their skills in using AiiDA. The results are very promising while at the same time they provide the AiiDA team with valuable information on how to improve both the tutorial and AiiDA itself.

The feedback on the quality of the tutorial itself, in terms of content and planning, were overall very positive

 

 

AiiDA tutorial Jan 2017 feedback 2

Participant feedback on the quality of the tutorial

The results of the feedback also show that the tutorial really helped improve the skill and knowledge of the participants regarding the use of AiiDA

 

AiiDA tutorial Jan 2017 feedback 1

The skill level of the participants before and after the tutorial

The AiiDA team thanks the organisers of the event for making this tutorial possible and all the participants for their enthusiasm. Until the next AiiDA event!