Speaker
Dr
Stephen King
(ISIS Pulsed Neutron and Muon Source)
Description
There are many data analysis packages for the different X-ray and neutron scattering techniques; for small-angle scattering (SAXS/SANS) alone there are something in the region of 50! [1] These packages bring many challenges, but most notably the challenges of: sustaining development *and support*, providing for *and maintaining* cross-platform deployment, utilising multi-processor compute resources as and when necessary, and all the time trying to keep things simple for the end user! Community-developed software can of course address many of these challenges, particularly if managed well, but often the simplicity required by the new or non-expert end user still gets lost along the way. The cold reality is many users simply do not want to have to install and update packages locally, or worry about whether their computer will have sufficient cores or memory. So how much better it would be if they could have the applications they need, in one place, running on a machine that is up to the job, within an environment that is both familiar and gives structure to their workflow?
Here we introduce *GenApp* [2], a target-agnostic infrastructure for the creation and deployment of UIs for underlying executables which is also integrated with Apache Airavata, and illustrate its use to provide the *SASSIE-Web* [3] framework for the ‘atomistic’ modelling of solution structures from SAXS/SANS data. However, it is anticipated that *GenApp* will be of use in a wide-range of scientific applications.
This work has been funded by a joint grant from the UK EPSRC (EP/K039121/1) and US NSF (CHE-1265821) in support of the CCP-SAS project. [4]
[1] http://www.smallangle.org
[2] Brookes, E.H., Anjum, N., Curtis, J.E., Marru, S., Singh, R. & Pierce, M. The GenApp framework integrated with Airavata for managed compute resource submissions. *Concurrency Comput. Pract. Exper.* (2015), 27, 4292–4303.
[3] https://sassie-web.chem.utk.edu/sassie2/
[4] http://www.ccpsas.org/
Primary author
Dr
Stephen King
(ISIS Pulsed Neutron and Muon Source)
