Author name: susana

By Jean-Noël Grad We are pleased to announce the release of ESPResSo 5.0. ESPResSo is an open-source simulation software for particle- and lattice-based modelling, used across soft matter, statistical physics, biophysics, and process engineering – from polyelectrolytes, gels and colloids to bacterial motion and super-capacitors. A highlight of this release is the redesign of lattice-Boltzmann and electrokinetics on CPU and GPU using the HPC-ready waLBerla framework. This work was carried out in the context of the MultiXScale EuroHPC CoE. In addition to more fine-grained control of boundary conditions, it brings multi-GPU support for lattice-Boltzmann hydrodynamics coupled to molecular dynamics. ESPResSo 5.0 also introduces support for shared-memory parallelism, delivering improved performance on hybrid CPU/GPU systems. New features and algorithms were introduced to tackle challenging multiphysics problems: magnetodynamics solver, hydrodynamics under shear, Andersen and MTK barostats, per-particle selection of equations of motion, and integration with the Atomic Simulation Environment (ASE). ESPResSo blends scalable algorithms with a Python interface to enable flexible simulation workflows and provide seamless integration with other scientific software. The source code can be found at https://github.com/espressomd/espresso. Moreover, as part of the EuroHPC Center of Excellence multiXscale, ESPResSo is available on the EESSI software stack to simplify installations on workstations, computer clusters, and cloud environments.

By Jean-Noël Grad The first Stuttgart Research Software Day (SRSD1) was organised as a satellite event of the 6th Conference for Research Software Engineering in Germany (deRSE26) and explored Stuttgart’s contribution to open source research software through 42 posters. Several contributions featured multiscale and multiphysics software, such as ESPResSo, DuMux, preCICE, OpenDiHu and FANS. Contributions to IT infrastructure included the EESSI software stack and GitHub Action from MultiXscale, the large-scale research data storage and sharing platform bwSFS-2 for Tier-3 HPC clusters, and a CPU operating map test bench to visualize how varying CPU frequencies and workloads impact datacenter energy efficiency. Posters are available online in the SRSD1 Zenodo community.

In the framework of the International Women’s Day – 8 March, this week, we highlight the talented women involved in our MultiXscale CoE through a series of short interviews, where they share their journeys, perspectives, and the inspiration behind their work:

By Jean-Noël Grad We are happy to announce ESPResSo pre-releases are available as binaries on the development stack of EESSI. Several commits of the python branch of ESPResSo can now be used on HPC clusters that adopted EESSI, as well as in GitHub CI/CD. Continuous testing (CI) and continuous deployment (CD) are important to ensure the reproducibility of software and executable papers. Python projects like pyMBE and SwarmRL are using pre-release versions of ESPResSo to test their software against the most recent ESPResSo features, without having to wait for the next official release. Simulation scripts and Jupyter notebooks can now be shared and executed on GitHub runners without the need to build ESPResSo from sources. To help you get started with this new service, we wrote a tutorial with re-usable GitHub workflows: https://www.eessi.io/docs/blog/2025/12/04/gh-ci-workflow-for-EESSI Further information available here

Curious about how EESSI is being integrated in the EuroHPC Federation Platform (EFP) as the base for the Federated Software Catalog? Don’t miss the next EFP webinar on Wednesday 25 February at 14h, by our MultiXscale expert Kenneth Hoste (Ghent University). Abstract: In this webinar, we will introduce the Federated Software Catalogue (FSC) component of the EuroHPC Federation Platform (EFP ), which will be based on the European Environment for Scientific Software Installations (EESSI, pronounced as “easy”). EESSI provides a consistent set of software installations that were optimized for a broad range of specific CPU microarchitectures (Intel, AMD, Arm), including those featured in EuroHPC JU supercomputers. These software installations were built such that they are independent of the host operating system (OS), and only rely on software provided by the host OS where necessary (like GPU drivers). Where desirable, specific custom software installations can be “plugged in”, for example an system-tuned MPI library to enhance the interconnect performance. A select set of software that supports different generations of NVIDIA GPUs is also included in EESSI, while support for AMD GPUs is a work-in-progress. EESSI is already available on various EuroHPC JU supercomputers today, and is currently being made available on the others. In addition, EESSI will be integrated into EFP in various ways: We will present a short introduction on EESSI and its current status, outline how it is being integrated in EFP as Federated Software Catalogue component, demonstrate how it can be used on EuroHPC JU supercomputers already, and provide an outlook on upcoming improvemnts and enhancements. *More information an registration available here

MultiXscale Success Story “Automating the deployment of large software stacks for analysing huge radio astronomy data streams” is already available in the NCC/CoE Success Stories Booklet 2025 (pages 164-165). In this issue, you can discover inspiring examples of how National Competence Centres (NCCs) and Centres of Excellence (COEs) across Europe are leveraging supercomputing to tackle complex challenges and drive innovation. From SMEs to research institutions, these stories show how collaboration and advanced computing drive success across borders. Explore the document here:

The “Organizing software community workshops: Experiences from three independent simulation software projects” article has been published in the Electronic Communications of the EASST on December 15 2025. It is available through this link: https://doi.org/10.14279/eceasst.v85.2700 The ESPResSo summer school is an annual CECAM training event for the soft matter community. It plays a critical role in the dissemination of MultiXscale’s portfolio of tools and workflows for multi-scale simulations, and relies on a unique blend of scientific lectures and live coding sessions for rapid onboarding of new software users. Each iteration of the school emphasises a different aspect of soft matter physics and allocates time to presenting other software relevant to multi-scale simulations, such as waLBerla, GROMACS, and SwarmRL. On the last day, research talks illustrate how these simulation software are applied to solve real-word problems, and discuss new trends and recent developments in soft matter research. In the paper, together with collaborators from other simulation packages, we share our lessons learned regarding event formats that maximise participants engagement and community growth, and distill “good practices” for event planning that complement the literature on this topic by documenting the specific challenges of formats with live coding sessions.

The talks by MultiXscale experts Kenneth Hoste (Ghent University) and Helena Vela (Do IT Now) given on 1 February 2026 during FOSDEM event are already available online, you can find the links here below, and get further details at EESSI blog post here.

In the framework of the workshop “Rethinking scientific applications for exascale and emerging architectures: the Centre of Excellence challenge”, organized at HiPEAC Kraków 2026, our MultiXscale expert Helena Vela gave the presentation: “Status Update on EESSI: the European Environment for Scientific Software Installations”, on 27 January from 16h40 to 17h. Abstract: This talk gives an overview of the latest developments in the European Environment for Scientific Software Installations (EESSI). We’ll highlight the newest release of EESSI and the expansion of CPU targets, including updated support for A64FX and RISC-V, alongside the growing catalogue of software projects available through the stack. Recent work has improved the experience of building on top of EESSI and strengthened compatibility with newer CUDA releases, while also looking into ROCm support to broaden GPU coverage. We will touch on the ongoing effort to make Spack available within EESSI, as well as new integrations with the European Federation Platform and Open OnDemand to simplify adoption across HPC sites, along with the PoC integration with EOSC. The session also introduces the EESSI dashboard and provides a brief look at the community-focused activities launched this year, such as the EESSI happy hours and the expanding webinar series, among other integrations and developments to the test suite and the bot. Altogether, this update captures the steady progress of EESSI as it continues to grow into a flexible, multi-architecture software ecosystem for the HPC and research computing community. More information in the previous post here.

The 2026 iteration of the deRSE conference will be located at the University of Stuttgart. The event features approximately 60 posters and 100 talks/workshops organised in 5 parallel sessions. Registration is now open: https://events.hifis.net/event/2945/ Actors from the HPC community will have a strong presence, with track sessions on HPC software libraries and performance engineering, a HPC Carpentry meet-up, a HPC Carpentry Instructor on-boarding workshop, a reproducible HPC workflow workshop based on JUBE, a keynote by Wolfgang Bangerth on the exascale finite elements library deal.II, and a guided tour of the Tier-1 HLRS supercomputer facility. The deRSE conference is a space to foster synergies between academic and industry actors on the topics of scientific software, software provisioning, re-usable workflows, infrastructure, training, and high-performance computing. Its main goals are to bridge the gap between software developers, software packagers, and end users, as well as transfer digital skills across all scientific disciplines. Many contributions to deRSE26 will cover topics that MultiXscale actively engages in, such as improving software parallel performance, software provisioning, user training, and lowering the barrier to entry in the HPC world. Several partners of the MultiXscale Center of Excellence will attend deRSE26 and its satellite event on research software to present the MultiXscale portfolio of software and workflows.