The poster session of the ESPResSo summer school is a great opportunity to present your research and engage in meaningful discussions with soft matter experts and ESPResSo/waLBerla/pyMBE developers. It serves not only as a platform to present your work to your peers but also as a chance to network, gather feedback, and foster collaborations that …
EuroCC Austria and Slovenia are organizing an exciting Sprint Training Event: Introduction to EESSI – European Environment for Scientific Software Installations, together with CoE MultiXscale on 4 October 2024. The European Environment for Scientific Software Installations (EESSI – pronounced “easy”) is a common stack of scientific software for HPC systems and beyond, including laptops, personal workstations, and cloud …
Sprint Training Event: “Introduction to EESSI” on 4 October 2024 Read More »
In collaboration with the SKA project, we demonstrated the successful use of EESSI to run radio astronomy analyses on the globally distributed SRCnet infrastructure. The SKA project faces an immense challenge as it must process and analyze an estimated 700 PB of data each year while operating across a globally distributed infrastructure. It is crucial …
Leveraging EESSI for SKA Radio Astronomy Data on Global SRCnet Infrastructure Read More »
Thanks to the work developed under MultiXscale CoE we are proud to announce that as of 22 July 2024, Extrae v4.2.0 is available in the EESSI production repository software.eessi.io, optimized for the 8 CPU targets that are fully supported by version 2023.06 of EESSI. This allows using Extrae effortlessly on the EuroHPC systems where EESSI is already available, like Vega and Karolina. It is worth …
By Jean-Noël Grad GitHub continuous integration and continuous delivery (CI/CD) pipelines can leverage EESSI1 to download pre-built scientific software using the EESSI GitHub Action2. GitHub workflows are routinely used to execute test suites, generate and deploy software documentation, and run executable papers. As a real-world example, we will explore pyMBE3, a molecular builder that simplifies and …
By Jean-Noël Grad We are happy to announce the first release of pyMBE, an open-source Python package designed to facilitate the design of custom coarse-grained models of polyelectrolytes, peptides and proteins in ESPResSo (https://doi.org/10.5281/zenodo.12102635). pyMBE extends the ESPResSo API with methods to automate repetitive and error-prone tasks, such as setting up chemical bonds, non-bonded interactions …
pyMBE: The Python-based molecule builder for ESPResSo Read More »
The recording and presentation of the talk “Streaming scientific software has never been so EESSI”, by Alan O’Cais, at HPCKP’24 Barcelona are already available online here: Abstract: Have you ever wished that all the scientific software you use was available on all the resources you had access to without having to go through the pain …
HPC Knowledge Meeting – HPCKP Barcelona, May 2024 Read More »
The International Post-Exascale Project (InPEx) is a pioneering initiative bringing together the brightest minds in the field of high-performance computing, from researchers and engineers to policy organizations and funding bodies. It’s workshops, accompanied by workgroups of experts dedicated on critical topics for Exascale, are designed to foster international collaboration and co-design, essential in the journey …
One of the milestones that we have in MultiXscale is to be able to run the EESSI test suite on at least two different architectures. In the context of EuroHPC that means running on different partitions of the available EuroHPC Supercomputers. Our initial effort focused on getting the test suite portable between two different supercomputers: …
First portable test run on two systems with different architectures Read More »
New Paper available at Faraday Discussions Journal: “Investigating the effect of particle size distribution and complex exchange dynamics on NMR spectra of ions diffusing in disordered porous carbons through a mesoscopic model”. The document is accesible for download here. The poster was recently presented at CECAM workshop: “Electrochemical Interfaces in Energy Storage: Advances in Simulations, …
New Paper available at Faraday Discussions Journal Read More »
