ISIS operates a number of leading beamlines for molecular spectroscopy. These beamlines are able to reveal information about vibrations of atoms, and the motions at the atomic scale including using a technique called Quasi Elastic Neutron Scattering (QENS), revealing dynamics in materials in ways not easily accessible by other means. A strategic goal of the molecular spectroscopy group is to increase the complementary use of MD (Molecular Dynamics) simulations and the QENS technique to aid the interpretation of the experimental data. Currently, the available software that allows data to be compared against MD simulations are based on an open source code MDANSE. Furthermore, such software packages were built on the assumption that users had detailed knowledge of molecular dynamics and instrument technique specifics. The goal of this role is to contribute to upgrade the code and to the suite of professionally developed software that will achieve the strategic goal.  

Duties of the position include: 
 

• Modernising the MDANSE code, exploring options and implementing better compartmentalisation, shareability and future maintainability  
• Enabling automated testing of code including automated testing of its graphical user interface  
• Building the code in different hardware platform, such as Linux, Windows and MacOX 
• Developing molecular modelling tools as required for the job 
• Developing an online tutorial and user guide for the software  
• Contributing to the wider suite of molecular dynamics software development at ISIS and STFC for users without detailed knowledge of molecular dynamics specifics  
• Participating in the development of parallel algorithms suitable for distributed parallel computational architecture and deployment on cloud services  
• Helping in maintenance and development effort of the software in the longer term 
• Working closely with users and instrument scientists at ISIS and international collaborators  

All the above will be done in close collaboration with the Molecular Spectroscopy group. For information of the project see https://www.isis.stfc.ac.uk/Pages/MDANSEproject.aspx 

The project is hosted on github https://github.com/ISISNeutronMuon/MDANSE 

For more information, please contact lamar.moore@stfc.ac.uk (software engineering) and Sanghamitra Mukhopadhyay sanghamitra.mukhopadhyay@stfc.ac.uk (MDANSE code).