Abstract: Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited experience in (and time for) user interface design, which can make research software difficult to install and use for novices. When combined with the increasing complexity of scientific workflows (involving many steps and software packages), setting up a computational research environment becomes a major entry barrier. AiiDAlab is a web platform that enables computational scientists to package scientific workflows and computational environments and share them with their collaborators and peers. By leveraging the AiiDA workflow manager and its plugin ecosystem, developers get access to a growing range of simulation codes through a python API, coupled with automatic provenance tracking of simulations for full reproducibility. Computational workflows can be bundled together with user-friendly graphical interfaces and made available through the AiiDAlab app store. Being fully compatible with open-science principles, AiiDAlab provides a complete infrastructure for automated workflows and provenance tracking, where incorporating new capabilities becomes intuitive, requiring only Python knowledge.

The first papers is “AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance“, by Talirz, L., Kumbhar, S., Passaro, E. et al., including or PI and WP2 coordinator Nicola Marzari from our EPFL partner.

AiiDA is a “(…) robust open-source high-throughput infrastructure addressing the challenges arising from the needs of automated workflow management and data provenance recording“.

The second paper is “Materials Cloud, a platform for open computational science“, by Huber, S.P., Zoupanos, S., Uhrin, M. et al., including Nicola Marzari.

Materials Cloud is a “(…) platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling“.

On September, 30th, 2020, at 3,00 p.m., the  European Materials Modelling Council (EMMC) and the “VIMMP” & “The MarketPlace” H2020 projects will host a webinar about “General Overview of European Virtual Materials MarketPlace Projects“, dedicated to establishing virtual marketplace platforms at the service of the materials modelling community.

Speakers for the webinar are Welchy Leite Cavalcanti for “VIMMP” and Adham Hashibon for “The MarketPlace“, and Dr. Hashibon is also one of our INTERSECT Principal Investigators and & WP1 Coordinator for our Fraunhofer partner (read on People).