Context

The Institut Laue-Langevin (ILL), situated in Grenoble, France, is Europe's leading research facility for scientific research using neutrons. Every year, we host over 2000 visits by scientists, who come to the Institute to carry out world-class research.

The Scientific Computing group (CS) at the ILL develops and maintains software tools for data reduction, analysis, and atomistic simulations. These activities are consolidated within a numerical platform, integrating Classical Molecular Dynamics and first-principles packages (Ab-initio, DFT) on a high-performance computing (HPC) cluster.

As part of the ILL's Science Strategy, the CS group is leading the development of a new numerical platform IPAD (Integrated Platform for Analysing Data), a unified environment designed to streamline atomistic simulations for ILL users and scientists. IPAD will provide template workflows for routine simulations, handling technical complexities (input/output management...