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HetSys Students Contribute to Journal of Open Source Science Paper on matscipy Materials Science Simulation Code

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".

Mon 29 Jan 2024, 12:02 | Tags: STEM, Women in STEM

Congratulations Cohort 3

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.

Thu 25 Jan 2024, 15:31 | Tags: STEM, Women in STEM

Tom Rocke's HetSys Coding Challenge

I've decided to try and launch the HetSys Coding Challenge, which will (as the name suggests) be a series of coding problems released near the start of each term. These challenges are intended to pose an interesting problem that is fairly different from our normal day-to-day research.

Though all of the challenges can be completed at your own pace, some will also have a competitive element. Competitive challenges will have a deadline for code submissions at the end of the term the challenge is released, and the submissions will then be benchmarked, and winners announced. Despite these competitive elements, collaboration is strongly encouraged in all challenges.

The first challenge, which is not competitive, can be found here:

To gain access to the repository, I'll need to add you to the HetsysCodeChallenge Team on the HetSys GitHub organisation - email me ( or send me a message on Slack, and I can send you an invite.

I hope you enjoy the challenge!

Tom Rocke (HetSys Cohort 3)

Thu 25 Jan 2024, 15:24 | Tags: STEM

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