Software

As a computational scientist a significant part of my time is spent writing code. Some of this code is written to submit and manage calculations which run on various supercomputers (primarily Archer, the UK national supercomputer), and some is used to analyse and extract meaning from the output of these calculations (numbers –> physics). Like many scientists, I am a self-taught programmer and have had very little in the way of training. The two things which have had the highest impact on the quality of code I write are: 1) teaching basic programming skills (Software Carpentry) to other researchers; 2) submitting a package (effmass) to the Journal of Open Source Software, a peer-reviewed journal for research code.

The code I write relies heavily upon open source tools, some of which are listed on my personal roadmap. Through a fellowship with the Software Sustainability Institute I am collaborating with CodeRefinery to develop resources so that other researchers have the skills in place to publish their code, and I am an editor at the Journal of Open Source Software.


Research software and scripts

Thermopot: An ab-initio thermodynamic modelling package
Repository

CarrierCapture.jl: Anharmonic carrier capture
Repository | Paper

Effmass: An effective mass package
Repository | Paper

Vesta_vectors: Visualise atomic displacement
Repository

Scripts for job submissions, analysis and publications
Repository


Teaching software

ChooChoo the Checklist Tool
Repository


Other software

Dotspace command line
Repository | Info

Dotspace web app (aka Grain Generator)
Repository | Info