PreUAT Crystallographic Computational Scientist

Background

The ISIS pulsed neutron source at the Rutherford-Appleton Laboratory in Harwell is a world-leading facility that uses neutron scattering techniques to study materials at the atomic level. Applications exist across a broad range of research areas in chemistry, physics, biology, geology and material sciences, as well as in the engineering and pharmaceutical industries. Amongst the many neutron instruments at the ISIS facility, SXD alone is dedicated to single-crystal neutron diffraction, which is generally recognised as the ‘gold standard’ technique for structural characterisation of materials.

About the role

We require a highly motivated and independent scientist to work in the Scientific Computing Department in a cross-facility collaboration, alongside the SXD team at ISIS and the development teams of DIALS and Mantid at Diamond Light Source and ISIS. The project is to develop the software required for the treatment of diffraction data from SXD and to support the scientific programme on the instrument. The role requires very good programming knowledge (particularly in Python and C++), and the ability to adapt existing software packages for use at the SXD beamline. An understanding of crystallography and diffraction methods is highly desirable, in order to develop the automation of the data processing flow and the implementation of new routines dealing with complex crystallographic cases. An ability to work collaboratively is fundamental. The successful applicant will interact closely with a postdoc at ISIS on the development of crystallographic correction algorithms, and other colleagues in var3ious groups and departments.

Responsibilities include

• Research available methods for time-of-flight diffraction experiments
• Extend the DIALS diffraction analysis software for the processing of single crystal diffraction data from the ISIS pulsed neutron source
• Make the neutron diffraction analysis software available within the Mantid package
• Work alongside (Band D) or coordinate the development of the data analysis software with (Band E) colleagues in the software team at ISIS, the Diamond Light Source and within STFC’s Scientific Computing Department
• At Band E: provide data analysis support for users of the SXD single crystal diffractometer at ISIS
• Liaise with external networks and facilities (e.g. the European Spallation Source) to ensure the widest use of the software
• Keep up to date with the scientific literature on neutron diffraction
• Present work at national and international scientific conferences and meetings

Essential:

• A PhD or equivalent in a physical science, engineering or related subject, or equivalent research experience (S)
• High quality covering letter (S)
• Experience in implementing software or systems for data analysis (S&I)
• Good experience of modern programming languages, particularly Python and C++ (S&I)
• Excellent English language skills, including good presentation skills (I)
• Proven capability to work independently and in small teams (I)
• Ability to collaborate effectively across various groups and departments (I)
• Proven ability to deliver on complex software development in research projects (S&I, Band E only)
• Good understanding of the requirements of user support (I, Band E only)

Desirable:

• Experience of molecular science fields, such as chemistry, condensed matter physics, molecular modelling or similar (S&I)
• Experience of single crystal diffraction methods (S&I)
• Good track record of academic publications or technical writing (S&I)
• Experience of working on a collaborative software project with a shared codebase (S&I)
• Experience with version control and software testing (S&I)
• Experience of using diffraction data analysis software (S&I)