Imperial College Research Software Community Newsletter - December 2021

Hello Imperial RSEs and researchers, and welcome to our last newsletter of 2021. This month marks three full years of newsletters since the first edition in January 2019. Looking back at last December’s newsletter, I spotted a hopeful note of things returning to a more familiar way of life in 2021. This has probably come true to a greater extent for some people than others, but on the whole it has been nice to meet in person this year, however occasional an occurence it was.

While it looks like we may have to hold off a little longer for in-person community events, there are some things we can already begin to look forward to in the coming year, including the much anticipated RSECon2022, exciting developments around Imperial-X (I-X) and more.

On behalf of the Research Software Community committee and myself, wishing you all an enjoyable and restful break (with some time away from the computer screen!) and all the best for the year ahead.

In this month’s newsletter:

Dates for your diary

Research Computing at Imperial

Continuing our series highlighting key members of the College community helping to provide, manage and support research computing and research software services, this month we have an introduction from Adrian D’Alessandro, Research Software Engineer in Imperial’s RSE team based within the Research Computing Service:

I joined the central RSE team in March 2020 after working elsewhere as an RSE for a couple of years. Prior to working as an RSE I studied Physics, Mathematics and completed a two-year research project in Climate Science. Through my studies I gained skills in writing software to solve research problems and determined that is the most enjoyable aspect of research for me. This is what motivated me to start a career as an RSE.

The range of projects we work on in the Imperial RSE team is so broad that there is always something new, whether that be a new area of research or new software technology to learn. Since starting at imperial I have developed web apps and dashboards, desktop graphical user interfaces (GUIs) and interacted with internet of things (IoT) devices across many different areas of research, all while learning more about modern data analysis techniques and high performance computing (HPC). This diversity of challenges keeps me engaged and motivated and is one of the things I love the most about my job.

Our RSE Team, and the RCS, is on a constant path of growth and improvement. I look forward to new challenges as we engage further with the Imperial research community.

Research Software of the Month

Our Research Software of the Month for November is SMACT (Semiconducting Materials by Analogy and Chemical Theory). This open-source python code was originally written by materials chemists with a single purpose in mind: to answer the question “What is the total number of theoretical chemical compounds yet to be discovered?” While this question is arguably unanswerable, it didn’t stop the developers trying. They totted up billions of new compounds in their first publication using SMACT in 2016.

SMACT uses basic chemical principles to screen hypothetical materials, predicting whether they are likely to be stable and giving some rough prediction of their electrical and optical properties. In this way, it supports computational and experimental researchers in their quest for the next breakthrough in energy materials including photovoltaics, thermoelectrics, battery components and more.

Since its inception, the predictive models used by SMACT have had to keep up with the times and now includue more data-driven and machine learning-based algorithms. The code is actively maintained, primarily by the group of Prof. Aron Walsh in the Department of Materials, who use it in a number of their ongoing research projects. For more information about SMACT, this short overview in the Journal of Open Source Software (JOSS) is a good starting point.

RSE Bytes


Blog posts, tools & more

Some reminders…

RS Community coffee

…continues weekly via Teams - normally on Friday afternoons at 3pm but check our Slack workspace for exact times and connection details.

RS Community Slack

The Imperial Research Software Community Slack workspace is a place for general community discussion as well as featuring channels for individuals interested in particular tools or topics. If you’re an OpenFOAM user, why not join the #OpenFOAM channel where regular code review sessions are announced (amongst other CFD-related discussions…). Users of the Nextflow workflow tool can find other Imperial Nextflow users in #nextflow. You can find other R developers in #r-users and there is the #DeepLearners channel for our new AI/ML group. Take a look at the other available channels by clicking the “+” next to “Channels” in the Slack app and selecting “Browse channels”. If you want to start your own group around a tool, programming language or topic not currently represented, feel free to create a new channel and advertise it in #general.

Research Computing Tips

See the Research Computing Service’s Research Computing Tips series for a variety of helpful tips for using RCS resources and related tools and services.

Research Software Directory

Imperial’s Research Software Directory provides details of a range of research software and tools developed by groups and individuals at the College. If you’d like to see your software included in the directory, you can open a pull request in the GitHub Repository or get in touch with the Research Software Community Committee.

Get in Touch, Get Involved!

Drop us a line with anything you’d like included in the newsletter, ideas about how it could be improved… or even offer to guest-edit a future edition!

If you’re reading this on the web and would like to receive the next newsletter directly to your inbox then please subscribe to our Research Software Community Mailing List.

This issue of the Research Software Community Newsletter was edited by Dan Davies. All previous newsletters are available in our online archive.