Science and Technology Facilities Council
Computational research workflows; reproducibility; code re-use; materials research; high-performance computing
I grew up in London and studied for almost ten years in the beautiful city of Bath, beginning with an undergraduate degree in Chemical Engineering and moving to a cross-faculty PhD program. There was something addictive about the thrill of submitting a large parallel cluster calculation and along the way a pile of Python scripts started to appear... Collaborative projects developed as a way to benefit from more people's input and create things that could still be used when moving between institutes. After a post-doc at UCL I am now based at a national lab, where a range of open-source software is developed to support experiments at our facilities.
I mostly let experts write the high-performance code which uses a lot of computing resources (and hence cost/energy). However, there is a very significant level of software which exists ""on top"" of the quantum chemistry codes; automation tools and analysis scripts which manage high-throughput studies and extract useful information from the results. In the first year of my fellowship I reached out to (mainly early-career) researchers and promoted sustainable development practices, especially by organising code in installable public packages.
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