27 May 2020 to 29 May 2020 aiida-webinar-banner

Thank you for joining the MAX webinar on "Managing, simplifying and disseminating High-Throughput computational materials science with AiiDA, AiiDA lab, and the Materials Cloud Archive".

The webinar slides and video recording are available below. Read the AiiDA webinar - highlights and takeaways here.

Download a copy now!

 

Don't miss to register on the next MaX webinar on Yambo code, visit the official page.


Description

The available computational power has steadily increased over the past decades and continues to do so, with upcoming superclusters going towards a performance on the scale of Exaflops/s. These advances present great new opportunities for computational science but also pose new challenges with respect to how to automate the resources and manage the data that will be produced.

We will give a short introduction to AiiDA, a tool that is designed to help its users leverage high-performance computing resources to automate workflows of HPC codes, such as those developed by MAX, run on those systems and manage the data that they produce. We will detail especially how the recent release AiiDA 1.0 comes with many performance improvements in the workflow engine and database in order to support high-throughput computational loads and the various mechanisms that allow its users to make optimal use of current and future powerful HPC resources. After that, we will exhibit AiiDA lab, a GUI solution on the cloud that makes running these workflows and analyzing the results easy and intuitive, even for non-experts. Finally, we will present the renewed Archive of the Materials Cloud that serves as a dissemination platform that can be used to very easily publish data generated through AiiDA.

In this webinar, we will show how the MAX flagship code AiiDA supports its users to manage their computational workflows and the data that is produced. As opposed to all other flagship codes, AiiDA itself is not a simulation software, but instead is a workflow and data management tool. We will show how it can be used to automate workflows that directly employ the other MAX flagship codes, such as Quantum ESPRESSO, how AiiDA lab provides a user-friendly GUI to the workflows even for non-experts, and how the resulting data can easily be published through the Materials Cloud Archive.

Audience

Scientists, researchers, and students of computational scientists who are interested in automating their workflows while increasing the reproducibility of their work. We will give a short introduction to the concept of AiiDA and how it facilitates its users in these goals and especially how the recent release of AiiDA 1.0 enables the automatic management of high-throughput computational loads on the upcoming pre-exascale supercomputers. The AiiDA lab demonstration shows how the workflows and their data can be managed and visualized conveniently. Finally, a demonstration of the Archive will show how this data can easily be published to receive a DOI such that your data can be disseminated and referenced just like your publications.

Agenda

   15:00 - 15:05         Webinar Introduction - Giovanni Pizzi, EPFL
   15:05 - 15:20    Introduction to AiiDA and use with QE-SIRIUS - Sebastiaan Huber, EPFL
   15:20 - 15:35    Turn-key solutions with AiiDA lab - Aliaksandr Yakutovich, EPFL
   15:35 - 15:50    Depositing data on the Materials Cloud Archive - Valeria Granata, EPFL
   15:50 - 16:00    Q&A Session
   16:00 - 16:05    Closing Remarks

 

See you at our next webinar. Register now!


MaX webinar series
This seminar is included in a series presenting the most recent developments of the MaX flagship codes. The next planned appointments are for Yambo (June 16) and CP2K (June 24). Stay tuned for the next announcements! 

If you missed the webinar on "How to use Quantum ESPRESSO on new GPU based HPC systems", you can find the recorded video and presentations here.


WEBINAR SPEAKERS

Sebastiaan Huber

Sebastiaan Huber

Sebastiaan Huber received his master's degree in chemistry and physics from the University of Utrecht in 2011.
After that, he received his PhD degree from the University of Twente in 2016 in computational materials science.

Since then, he has joined the THEOS group at EPFL as a post doctoral researcher to work on the AiiDA informatics platform, for which he has been one of the main developers.

Valeria Granata

Valeria Granata

Valeria graduated in Physics at the University of Naples, "Federico II". She moved to Geneva to work at CERN as PhD student and then as fellow. She received her PhD from Brunel University London in 2004 and worked as post doctoral researcher at the Laboratoire d'Annecy de Physique des Particules.

Valeria moved to the EPFL in 2009 and since 2019 she joined the THEOS group to work on the development of the Materials Cloud Archive as a software developer.

Aliaksandr Yakutovich

Aliaksandr Yakutovich

PostDoc Research Scientist, Laboratory of molecular simulation at EPFL

Aliaksandr received his Master degree in chemistry jointly from Moscow State University and from Chimie ParisTech in 2013. In 2018 he received PhD in chemistry for the research done at Empa, Dubendorf. Since then Aliaksandr joined LSMO&THEOS groups as a postdoc where he was leading the development of AiiDA lab platform.

WEBINAR MODERATOR

Giovanni Pizzi

Giovanni Pizzi

Project Leader at EPFL - Giovanni obtained the PhD title in February 2012 from Scuola Normale Superiore of Pisa, then he moved as a post-doc research scientist in the THEOS group of EPFL (Switzerland) and now he is a senior researcher in the group of Nicola Marzari.

Since May 2018, he is leading the Open Science Platform. Some of his current research interests include: ferroelectric properties of functional oxides; high-throughput computations and creation of material properties databases from ab initio simulations — he is one of the authors and developers of the AiiDA code; Wannier functions — he is one of the co-authors of the Wannier90 2.0 code — with a particular focus on transport properties.