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The Institut Laue-Langevin (ILL) is based in Grenoble (France) and operates Europe‘s leading research facility for basic research with neutrons. United by our passion for progress and technology, we drive science and research forward every day. Together, we can pave the way for discoveries that will help to make our world a better place.

A postdoctoral researcher position is currently open in the Scientific Computing Group at the ILL. The successful candidate will be in charge of developing a software solution for data reduction and data acquisition strategy forprotein single-crystal neutron diffraction data. Such data are collected using either of two quasi-Laue diffractometers, LADI or DALI. Data from 1.5 – 2.5 Å can be obtained in order to locate individual protons or deuterons of special interest, water structures or other small molecules that can be marked with deuterium to be particularly visible. Data collection is feasible for samples with unit-cell edges ranging from 50 to ~150 Å using crystal volumes from ~0.05 to 0.5mm3 , respectively.

Your tasks

As a member of the Scientific Computing Group, you will work closely with other groups within the Science Division at ILL, particularly the Large Scale Structures group and the scientists responsible for the LADI and DALI diffractometers. The current software used for data reduction is LAUEGEN, which is outdated and no longer maintained. We plan to extend the capabilities of our in-house software, ESMERALDA (used for the reduction of single-crystal Laue diffraction patterns in condensed matter studies), to handle the large unit cells characteristic of biological samples. ESMERALDA is an application written in Fortran 2008 that utilizes many crystallographic routines being incorporated into the CrysFML08 library (https://code.ill.fr).

You will be responsible for:

• Establishing workflows for data reduction/data analysis, specific to the quasi-Laue methods, to meet the scientists’ requirements

• Developing the code and, optionally, a specific Graphical User Interface (GUI)

• Validating the software solutions

• Writing the documentation

• Participating in scientific experiments on LADI/DALI.

You will work in a multidisciplinary, international environment, interacting with scientists, and you will be encouraged to pursue or initiate your own scientific activities. However, your main task will be to validate and deliver a robust

and professional software solution for processing LADI/DALI data.