16-19 October 2016
Copenhagen University
Europe/Copenhagen timezone

Virtual Large Facility for Experiment-based Structural Biologists

19 Oct 2016, 11:40
Marble Hall (Copenhagen University)

Marble Hall

Copenhagen University

Thorvaldsensvej 40


Dr. Shirley Crompton (Science and Technology Facilities Council)


CCP4-DaaS is a research infrastructure project undertaken by the UK [Science and Technology Facilities Council][1] (STFC) to provide centralised computational facilities targeting the [CCP4][2] community of researchers in macromolecular crystallography. The project implements a Data Analysis as a Service (DaaS) framework, building on the [ICAT][3] stable of software tools for managing Large Facility experimental data by linking all aspects of the research chain from proposal through to publication. DaaS is a response to the evolving landscape of Large Facility-oriented research whereby advances in technologies and research methodologies continue to push up the volume of data being generated and consumed in analyses ([RCUK UK Large Research Facilities Roadmap 2010][4]). Conceptually, DaaS is a virtual Large Facility in the cloud that connects distributed data and compute resources to enable users to perform compute- as well as data-intensive analyses both during and post visit to STFC Large Facilities. In the CCP4-DaaS implementation, we adopted the [OpenNebula][5] cloud managed by STFC’s [Tier1][6] Data Centre as the cloud platform. Registered CCP4-DaaS users can access CCP4 virtual machines via a remote desktop or a browser client. The CCP4 VMs are configured at the contextualisation stage which mounts the user’s persistent file share and provides a set of standard software tools including the CCP4 integrated suite of programs. The latter has been enhanced to permit submission of compute jobs to remote clusters, with the STFC-based [SCARF][7] resource as a pre-configured option. CCP4-DaaS represents a specific implementation of DaaS by STFC to deliver a centralised data analysis service on the cloud to the CCP4 user community. This project is part of STFC [Scientific Computing Department][8]’s larger facilities development programme which is building similar DaaS platforms for users of [ISIS][9], [OCTOPUS][10] and other Large Facilities as a continuous improvement to STFC research facilities. Beyond STFC, linking these DaaS platforms with the new [West-Life][11] virtual research environment for structural biology is also under consideration. [1]: http://www.stfc.ac.uk/ [2]: http://www.ccp4.ac.uk/index.php [3]: https://icatproject.org/ [4]: http://www.rcuk.ac.uk/documents/research/rcuklargefacilitiesroadmap2010-pdf/ [5]: http://opennebula.org/ [6]: https://www.gridpp.ac.uk/ [7]: http://www.scarf.rl.ac.uk/ [8]: http://www.scd.stfc.ac.uk/SCD/default.aspx [9]: http://www.isis.stfc.ac.uk/index.html [10]: http://www.clf.stfc.ac.uk/CLF/Facilities/Octopus+capabilities/14219.aspx [11]: http://west-life.eu/

Primary authors

Mr. Frazer Barnsley (Science and Technology Facilities Council) Dr. Martyn Winn (Science and Technology Facilities Council) Dr. Shirley Crompton (Science and Technology Facilities Council) Mr. Tom Griffin (Science and Technology Facilities Council)


Dr. Brian Matthews (Science and Technology Facilities Council) Dr. Charles Ballard (Science and Technology Facilities Council) Mr. Derek Ross (Science and Technology Facilities Council) Dr. Eugene Krissinel (Science and Technology Facilities Council) Dr. Ville Uski (Science and Technology Facilities Council)

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