Software development

Summer of HPC comes to an end

Author: Nick Brown
Posted: 2 Sep 2016 | 11:08

This week we said goodbye to our Summer of HPC students Anna, Marta and Tomislav.

These students from around Europe have spent the last 7 weeks with us at EPCC immersed in HPC, and each working on a specific project in the field. This is a great because not only do they gain experience and interest in HPC but we also get a useful, tangible, outcome from these projects.

Data and Software Carpentry combo at Edinburgh

Author: Mario Antonioletti
Posted: 29 Aug 2016 | 10:35

Software Carpentry attendees during the shell session. Pic Credit: Martin Callaghan.

With my Software Sustainability Institute hat on, I recently participated in a back-to-back Data Carpentry and Software Carpentry course sponsored by the University's Research Data Service here at the University of Edinburgh. The courses were held in the main University library in a gorgeous room with a glass wall, providing a rather distracting view of the Meadows parkland. 

​A not-so-brief history of research software engineers

Author: Guest blogger
Posted: 22 Aug 2016 | 11:28

This guest post by Simon Hettrick, Deputy Director of the Software Sustainability Institute, explains how the role of research software engineer has gained greater definition and recognition.

On a beautifully sunny day in March 2012, a small group met at Queen’s College Oxford and challenged a long-standing problem: why is there no career for software developers in academia? They didn’t know it at the time, but this meeting led to a nationwide campaign that created a vibrant and rapidly growing community, and established a new role in research: the Research Software Engineer.

Summer of HPC: Finding the fireball

Author: Guest blogger
Posted: 18 Aug 2016 | 14:51

Summer of HPC visitor Tomislav Subic gives a summary of his project at EPCC: a visualisation of the UK Met Office's weather model.

A legend says that there was once a warm sunny day in Scotland. I have started my quest to find out if the myth was true, but I was not the only one.

ExTASY: a flexible and scalable approach to biomolecular simulation

Author: Iain Bethune
Posted: 18 Jul 2016 | 12:20

Over the last 10 years, the growth in performance of HPC systems has come largely from increasing core counts, which poses a question of application developers and users – how to best make use of the parallelism on offer?

If you're only going to learn one programming language, you should learn...

Author: Adrian Jackson
Posted: 21 Jun 2016 | 07:59

Choice, choice, choice A Piper

I'm often asked "What programming language should I learn for scientific computing?".  Or I get involved in religious-like discussions about the best programming language for a particular task, or of all time (think Python vs Fortran, Go vs C, etc...). What's my answer?

Just recently I realised that, to me, programming languages are like musical instruments.

ExTASY: smarter simulations for chemists

Author: Mario Antonioletti
Posted: 23 May 2016 | 14:43

Last week I attended an ExTASY tutorial here in Edinburgh. The project aims to build a set of Extensible Tools for Advanced Sampling and Analysis (hence the name) to allow chemists who use computational methods and off-the-shelf molecular dynamics (MD) packages (such as GROMACS, AMBER and NAMD) to be cleverer and more efficient with their simulations.

The Extasy-based tools are well worth considering if you are doing MD calculations. If you want to be smarter about how you do your simulations, take a look at ExTASY.

Software design in scientific computing

Author: Adrian Jackson
Posted: 10 May 2016 | 00:07

Useful software design

Prompted by a recent discussion of a blog post discussing applying commercial development techniques to academic software development, I've been trying to formalise the software design process I'd recommend to academic software developers.

Just the term, software design, puts a lot of people off. It sounds like a long, elaborate process, full of requirements capture and storyboards, but it really doesn't have to be. I think anyone who is writing programs will be doing some form of software design, even if that design is just following the process they've always used, but are just not formalising it. However, formalising your software design could bring important benefits.

Better programming languages for HPC

Author: Stephen Booth
Posted: 5 May 2016 | 16:43

Recently I seem to have had many conversations about programming languages for HPC. In some ways this is not a new subject - I have been having similar conversations for the last 20 years. However as HPC hardware evolves, machines become more complex and the issues that need to be addressed by programmers also become more complex. So it is not surprising that we are wondering if there is more the compiler could be doing to help us.

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