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 »
Our coordinator, Matej Praprotnik, gave a talk and presented MultiXscale poster at the Austrian-Slovenian HPC Meeting 2024 – ASHPC24. He also chairs the Program committee. The event was carried out at Seeblickhotel Grundlsee (Austria) from 11-13 June 2024. ASHPC24 was organized by EuroCC Austria – National Competence Centre for Supercomputing, Big Data and Artificial Intelligence, Austria and EuroCC …
Several members of MultiXscale CoE participated from 12 to 16 May at the ISC High Performance 2024, in Hamburg (Germany). This event connects public, industry users and technology developers in the fields of High Performance Computing, Machine Learning, Data Analytics & Quantum Computing. Read further details about MultiXscale participation on this event at the brand …
We invite all interested to attend the ESPResSo summer school “Simulating soft matter across scales” on October 7-11, 2024, University of Stuttgart, Germany. The school will focus on coarse-grained and lattice-based simulations methods to model soft matter systems at mesoscopic length and time scales. We will simulate coarse-grained ionic liquids in electrolytic capacitors, coarse-grained liquids …
