CP2K-UK: Now recruiting!

Author: Iain Bethune
Posted: 20 Jun 2013 | 13:48

'CP2K-UK' is a new project starting shortly at EPCC, aiming to nurture the growth of a self-sustaining user and developer community around the CP2K materials science code here in the UK. I have been working on CP2K for nearly 5 years now thanks to a series of HECToR dCSE and PRACE projects, so it is great to get a chance to work on some of the more fundamental issues around usability and sustainability of the code, thanks to success in the EPSRC 'Software for the Future' call.

The key collaborators on this project along with EPCC are Prof. Lev Kantorovich at King's College London and Drs. Ben Slater and Matt Watkins at UCL. Our primary aim is to lower the barrier to entry for both new users and developers of CP2K, allowing UK researchers to become more productive by harnessing the power of CP2K for their simulations!

On the user side, we are setting up a network for users of CP2K to share knowledge, experience and best practice via a serial of annual meetings, development of case studies and tutorial/training material - if you would like to know more about this, drop me an email. To build the capability of researchers to develop and extend CP2K, we will train up a postdoc in Prof. Kantorovich's group and implement several new algorithms to improve both the performance and capability of the code. We have just advertised this position, and applications will be accepted until 15th July. Full details of the advert and how to apply can be found on the Jobs at King's website. 

A more detailed write-up of our plans for the CP2K-UK project can be found in issue 73 of EPCC News.

The image shows a spin density surface around DNA fragments in water calculated by M. Smyth and J. Kohanoff (Queen's University Belfast) using CP2K.  


Iain Bethune, EPCC

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