Three HetSys students spanning three different cohorts have contributed to a paper just published in the Journal of Open Source Science (JOSS) describing the matscipy package for materials science at the atomic scale in Python. Lakshmi Shenoy (Cohort 2) and Fraser Birks (Cohort 4) added new functionality to the code for modelling fracture in metals and ceramics, respectively, while Tom Rocke (Cohort 3) added tools to simulate dislocations and stacking faults. matscipy is developed jointly between James Kermode’s group in Warwick and Lars Pastewka’s group in Freiburg, and also receives contributions from the broader community. The paper overall includes 20 authors from 9 institutions.

JOSS is unusual in that it publishes papers describing software contributions rather than new research findings. It is a Diamond Open Access journal (articles are fully open access, without any publishing charges). The review process is carried out openly on GitHub and places a strong emphasis on good coding practices such as the inclusion of automated tests and documentation. This aligns well with HetSys’ training on sustainable research computing, ensuring that the software produced outlasts individual PhD projects and magnifiying its impact.

Lakshmi said “it was a great opportunity to be part of this project and to get some hands on experience in how software development works”. Fraser commented “it feels great to have been able to contribute to cutting edge scientific software from the very start of my PhD - I really have the Hetsys training to thank for that", and Tom added "the PX915 group project showed us the importance of the good coding practices that are required to develop a package like matscipy".

HetSys provides a supportive and exciting environment for our students to carry out their research. Our interdisciplinary student community is made up of several cohorts, all at different stages of their PhD projects.

Cohort-based doctoral training is very different to a standard PhD: All our students take part in cohort-wide training modules as part of a structured Post-Graduate Diploma which not only helps them acquire academic knowledge but builds a supportive environment with plenty of opportunities for collaboration, especially through the PX915 Group Project module.

Congratulations therefore to HetSys Cohort 3 members who gained distinctions in their Post-Graduate Diploma and were awarded their certificates by Julie Staunton and James Kermode at an informal lunch last week.

With the increasing influx of students from diverse backgrounds joining the ever-popular field, this short guide aims to help students navigate through the various computational techniques that they are likely to encounter during their studies. This fantastic initiative of HetSys CDT, Maths and Diamond CDT UoW students is now online (arXiv.org) and published in the European Physical Journal Plus- well done to Idil Ismail, Shayantan Chaudhuri, Dylan Morgan, Christopher D. Woodgate, Ziad Fakhoury, James M. Targett, Charlie Pilgrim and Carlo Maino. Eat, Sleep, Code, Repeat: Tips for Early-Career Researchers in Computational Science.