I did a PhD student, then a Post-doc. I like to build neat applications and automations.

I love Rust, but mainly work in Fortran (I know), Python, and C++ professionally.

I work on various projects in the computational materials science ecosystem, and loads of small and large hobby automation projects.

I am also on Gitlab

Some fun things you might like

• Particles - an interactive particles simulation for Android, on Google Play
• Game of Life in Fortran with OpenGL and a Skeleton for OpenGL in Fortran
• feed-rs - get Discord notifications of some nice news sources
• smetrics-rs - simple analytics for Bluesky and Tumblr
• dl_poly_structure_library - various scalable DL_POLY input files
• BHM potential parameters for 20 molten salts.
• SARU test vectors
• LiF molten salt experimental viscosity data
• OpenAcc and NVFortran Fortran GPU examples

• Since 2023, I've mainly worked on DL_POLY (Classical Molecular Dynamics) and its Python meta package dlpoly-py, on a Postdoc at Queen Mary University of London. Including DL_POLY tools and workflows.
• I also contribute to janus_core - a Python/CLI toolbox for machine-learned interatomic potentials.

• Devereux, H.L., Cockrell, C., Elena, A.M., Bush, I., Chalk, A.B., Madge, J., Scivetti, I., Wilkins, J.S., Todorov, I.T., Smith, W. and Trachenko, K., 2026. DL_POLY 5: Calculation of system properties on the fly for very large systems via massive parallelism. Computer Physics Communications, p.110128. (Open Access), doi: https://doi.org/10.1016/j.cpc.2026.110128

• Cockrell, C., Withington, M.A., Devereux, H., Elena, A., Todorov, I., Liu, Z.K., Shang, S., McCloy, J., Bingham, P. and Trachenko, K., 2024. Thermodynamics and transport in molten chloride salts and their mixtures. Physical Chemistry Chemical Physics. arXiv post-print: https://arxiv.org/abs/2501.01971v1, doi: https://doi.org/10.1039/D4CP04180A

• Harvey L. Devereux, Margaret-Ann Withington, Cillian Cockrell, Kostya Trachenko, Alin Marin Elena, Performance of the MACE-MP-0 potential for calculating viscosity in LiF molten salt, 2024 arXiv pre-print: https://arxiv.org/abs/2410.23679.

• C. Cockrell, M. Withington, H. L. Devereux, A. M. Elena, I. T. Todorov, Z. K. Liu, S. L. Shang, J. S. McCloy, P. A. Bingham, K. Trachenko, Thermal conductivity and thermal diffusivity of molten salts: insights from molecular dynamics simulations and fundamental bounds, 2024 arXiv pre-print: https://arxiv.org/abs/2409.03775.

• Withington, M., Devereux, H.L., Cockrell, C., Elena, A.M., Todorov, I.T., Liu, Z.K., Shang, S.L., McCloy, J.S., Bingham, P.A. and Trachenko, K., 2024. Viscosity bounds in liquids with different structure and bonding types. Physical Review B, 109(9), p.094205. https://doi.org/10.1103/PhysRevB.109. (Open Access)

• Devereux, HL. and Turner, MS., 2023. Environmental path-entropy and collective motion. Physical Review Letters, 130(16), p.168201. https://doi.org/10.1103/PhysRevLett.130.168201 (Open Access)

• Devereux HL, Twomey CR, Turner MS, Thutupalli S. 2021 Whirligig beetles as corralled active Brownian particles. J. R. Soc. Interface 18: 20210114. https://doi.org/10.1098/rsif.2021.0114 (arXiv pre-print: https://arxiv.org/abs/2104.03080)

• Material Chemistry Consortium (MCC) compute time on ARCHER2, the UK National Supercomputing Service.

• EPSRC and MRC Centre for Doctoral Training in Mathematics for Real-World Systems, EP/L015374/1 (PhD Studentship 2017-2021) Inc. 3-month fully-funded coronavirus extension.

• Warwick-Turing AI Research Strategy Scheme Postdoc

• HPC compute time: Joint Usage/Research Center for Interdisciplinary Large-scale Information Infrastructures” and ”High Performance Computing Infrastructure” in Japan Project ID: jh220054

https://github.com/harveydevereux - mostly for my PhD work (2017 - 2023)