Managing, simplifying and disseminating High-Throughput computational materials science with AiiDA, AiiDA lab, and the Materials Cloud Archive

Managing, simplifying and disseminating High-Throughput computational materials science with AiiDA, AiiDA lab, and the Materials Cloud Archive

21 May 2020

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.

 

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Audience

Scientists, researchers, and students of computational science 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

 

 

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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.