- LinkedIn: https://linkedin.com/in/btspeake
- GitLab: https://gitlab.com/Bspeake
- ORCiD: 0000-0002-5690-9470
Hi! I'm a computational chemist and research software engineer working at the UKRI Science and Technology Facilities Council (STFC) in Daresbury, UK. I carried out my PhD at the University of Nottingham under Prof. Andrew M. Teale, where I became an active developer of the Quest electronic structure package. I implemented a novel version of the Embedded Fragment Method for molecular clusters for use within an external magnetic field, making efficient use of MPI based parallel programming. In conjunction with my work with the Quest software package, I have developed a molecular viewer user interface to be used independent of or directly with Quest. Both projects are currently unreleased but can be showcased through my published work (papers/thesis). I now work as a developer for the DL_Software suite of classical molecular modelling codes maintained by the scientific computing department of the STFC alongside providing software engineering support for various project throughout the STFC and accompanying Ada Lovelace Center (ALC) for scientific computing.
I have been involved in the development of several different scientific software packages throughout my career covering programming languages such as,
- Python
- C++
- Fortran
Alongside the core languages, the varied nature of my software projects has exposed me to many different concepts/workflows such as efficient parallel programming for high performance computing using OpenMP/MPI/SYCL and graphics/UI programming using Qt, OpenGL, IPython and VTK.
I also have gained experience in several other accompanying workflows for aspects such as documentation (Sphinx/Doxygen), web design (HTML/CSS) and CI/CD.
Current projects include contributions to the Dissolve simulation tool for the interrogation of neutron scattering data, and development of AiiDA/AiiDAlab plugins for the ALC.
Additional software projects which are not based on GitHub can be found here: