AiiDA team wins PRACE-funded resources to deploy AiiDAlab web platform

by Carey Sargent, EPFL, NCCR MARVEL

The proposal was coordinated by Aliaksandr Yakutovich, a scientist in Prof. Berend Smit’s Laboratory of Molecular Simulation and Prof. Nicola Marzari’s Laboratory of Theory and Simulation of Materials at EPFL, and involves PI from the two labs, as well as from the atomistic simulations group of the nanotech@surfaces laboratory at Empa.

Until now, running advanced scientific software has of course required expert knowledge of the phenomena being modeled. It has also required scientists to be versed in accessing and operating computer resources; developing, compiling and installing the relevant software and optimally using high-performance computing resources. The AiiDAlab web platform has been developed to make such software more accessible, allowing any interested researcher to work with advanced simulation tools. First introduced in July 2017 AiiDAlab has now reached an advanced level of maturity, prompting its developers to promote wider adoption of the platform [1]. The increased computing resources will allow the AiiDAlab server to support at least 50 users at the same time.

AiiDAlab, fully compatible with open-science principles, provides an infrastructure for developing, executing and sharing computational workflows as intuitive web services. It also features automatic storage of data provenance thanks to its tight integration with AiiDA, guaranteeing in turn the reproducibility of all computational research. AiiDAlab applications can be used by theoretical as well as experimental scientists to easily prepare and run simulations through a web browser. A number of AiiDAlab applications have already been developed and are being used extensively at EPFL and Empa.

[1] A. V. Yakutovich et al., AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows, Comp. Mat. Sci. 188, 110165 (2021). DOI:10.1016/j.commatsci.2020.110165