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 »
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 …
Author: Jean-Noël Grad The German RSE association (de-RSE) organises a yearly event to foster synergies between RSEs from different fields. This year the conference was located at the Faculty of Mathematics and Computer Science of the University of Würzburg. It attracted 190 participants and featured 131 contributions organised in 6 parallel sessions. There were four …
deRSE24 – Conference for Research Software Engineering in Germany, Würzburg Read More »
