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To address the question posed in the title, we have created, and now report details of, an open-access database of cluster structures with a web-assisted interface and toolkit as part of the WASP@N project. The database establishes a map of connectivities within each structure, the information about which is coded and kept as individual labels, called hashkeys, for the nanoclusters. These hashkeys are the basis for structure comparison within the database, and for establishing a map of connectivities between similar structures (topologies). The database is successfully used as a key element in a data-mining study of (MX)12 clusters of three binary compounds (LiI, SrO and GaAs) of which the database has no prior knowledge. The structures are assessed on the energy landscapes determined by the corresponding bulk interatomic potentials. Global optimisation, using a Lamarckian genetic algorithm, is used to search for low lying minima on the same energy landscape to confirm that the data-mined structures form a representative sample of the landscapes, with only very few structures missing from the close energy neighbourhood of the respective global minima.

Developing software to undertake complex, compute-intensive scientific processes requires a challenging combination of both specialist domain knowledge and software development skills to convert this knowledge into efficient code. As computational platforms become increasingly heterogeneous and newer types of platform such as Infrastructure-as-a-Service (IaaS) cloud computing become more widely accepted for HPC computations, scientists require more support from computer scientists and resource providers to develop efficient code and make optimal use of the resources available to them. As part of the libhpc stage 1 and 2 projects we are developing a framework to provide a richer means of job specification and efficient execution of complex scientific software on heterogeneous infrastructure. The use of such frameworks has implications for the sustainability of scientific software. In this paper we set out our developing understanding of these challenges based on work carried out in the libhpc project., Comment: 4 page position paper, submission to WSSSPE13 workshop

International audience; In recent years, a variety of initiatives have been funded with the aim of producing software tools or environments of a type variously known as virtual research environments, research infrastructures, or cyberinfrastructures. These initiatives vary in their scale, specialization, scope, and level of funding. One issue that they face in common, however, is that of sustainability: how can the continued--and useful--existence of a system or tool be guaranteed, or at least facilitated, once a project's funding has been spent? In this paper, we examine how such sustainability has been enabled, in the particular case of infrastructures for textual scholarship, in the context of three international projects: TextGrid,1 TEXTvre,2 and DARIAH3. Firstly, we will address the inter-project collaboration and crossfertilization between TextGrid and TEXTvre, including architectural decisions and shared data infrastructures, and investigate how the projects benefited from the exchange. We will then discuss how this existing collaboration can be taken forward by the loosely-coupled and distributed framework being developed by the DARIAH community, and how it can serve as a model for the sort of collaborations that DARIAH plans to enable.

Digital humanists have for many years been producing online editions of texts based on TEI XML, a widely-adopted standard for marking up textual resources with semantic content. More recently, the e-infrastructure community has been investigating virtual research environments (VREs), which integrate information resources and tools for supporting research activities. These two fields of activity came together in TextGrid, a collaborative VRE for textual scholarship. This paper describes and evaluates an attempt to build on TextGrid by developing an institutionally-focused ecosystem that includes texts, tools, services, infrastructural resources, and, of course, the scholars themselves.