Post by Vassilis Vassiliadis

Recently, several projects that my group in IBM Research has been working on in collaboration with the Hartree Centre of Science and Technology Facilities Council (STFC Hartree Centre) through the Hartree National Centre for Digital Innovation (HNCDI) came to a successful completion. In these projects STFC used our open-source framework ST4SD which is short for the "Simulation Toolkit for Scientific Discovery". Its goal is quite simple: automate the orchestration of simulation heavy codes via reproducible and shareable virtual experiments that can run on both HPC and Cloud environments. STFC's newly released case study showcases one of these projects: https://lnkd.in/dksa-5w8 This was a project between STFC, The Falcon Project Ltd, and IBM Research during which STFC developed ST4SD virtual experiments for the purpose of accelerating research regarding polymer materials. These materials can become ingredients of rocket propellants so you can imagine my excitement seeing this kind of use cases for ST4SD! Working with these materials in real life laboratories is challenging because of the risks involved and thus require careful planning and strict protocols. As such, leveraging HPC and Cloud infrastructure to run virtual experiments for cost efficient and accurate screenings not only improves the safety of working with these materials but also the time to solution. Michael Johnston, Alessandro Pomponio