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, job submission, HPC monitoring). Simulations will further integrate into digital twins of ILL instruments, enabling high-quality dataset generation and opening the door to AI-assisted neutron data analysis.

The CS group currently comprises eight scientists: four full-time developers and four researchers in direct contact with the Instrument Responsible. In response to growing demand for specialised numerical tools, the CS group is now expanding its team.

Your tasks
As a member of the CS group, you will:

• Support the development of the IPAD platform, bringing a good understanding of scientists' needs and the various aspects of atomistic simulations
• Contribute to the development of the Hylleraas Software Platform and its local deployment on ILL's IT architecture, ensuring its integration with the digital twin project (SCI – Instrument Control) and coordinating interactions between the IT and SCI groups
• Engage with scientists to assess their needs for AI-assisted on-the-fly data analysis