IMP Science Gateway: from the Portal to the Hub of Virtual Experimental Labs in Materials Science

"Science gateway" (SG) ideology means a user-friendly intuitive interface between scientists (or scientific communities) and different software components + various distributed computing infrastructures (DCIs) (like grids, clouds, clusters), where researchers can focus on their scientific goals and less on peculiarities of software/DCI. "IMP Science Gateway Portal" (http://scigate.imp.kiev.ua) for complex workflow management and integration of distributed computing resources (like clusters, service grids, desktop grids, clouds) is presented. It is created on the basis of WS-PGRADE and gUSE technologies, where WS-PGRADE is designed for science workflow operation and gUSE - for smooth integration of available resources for parallel and distributed computing in various heterogeneous distributed computing infrastructures (DCI). The typical scientific workflows with possible scenarios of its preparation and usage are presented. Several typical use cases for these science applications (scientific workflows) are considered for molecular dynamics (MD) simulations of complex behavior of various nanostructures (nanoindentation of graphene layers, defect system relaxation in metal nanocrystals, thermal stability of boron nitride nanotubes, etc.). The user experience is analyzed in the context of its practical applications for MD simulations in materials science, physics and nanotechnologies with available heterogeneous DCIs. In conclusion, the "science gateway" approach - workflow manager (like WS-PGRADE) + DCI resources manager (like gUSE)- gives opportunity to use the SG portal (like "IMP Science Gateway Portal") in a very promising way, namely, as a hub of various virtual experimental labs (different software components + various requirements to resources) in the context of its practical MD applications in materials science, physics, chemistry, biology, and nanotechnologies.Comment: 6 pages, 5 figures, 3 tables; 6th International Workshop on Science Gateways, IWSG-2014 (Dublin, Ireland, 3-5 June, 2014). arXiv admin note: substantial text overlap with arXiv:1404.545

An Innovative Workspace for The Cherenkov Telescope Array

The Cherenkov Telescope Array (CTA) is an initiative to build the next generation, ground-based gamma-ray observatories. We present a prototype workspace developed at INAF that aims at providing innovative solutions for the CTA community. The workspace leverages open source technologies providing web access to a set of tools widely used by the CTA community. Two different user interaction models, connected to an authentication and authorization infrastructure, have been implemented in this workspace. The first one is a workflow management system accessed via a science gateway (based on the Liferay platform) and the second one is an interactive virtual desktop environment. The integrated workflow system allows to run applications used in astronomy and physics researches into distributed computing infrastructures (ranging from clusters to grids and clouds). The interactive desktop environment allows to use many software packages without any installation on local desktops exploiting their native graphical user interfaces. The science gateway and the interactive desktop environment are connected to the authentication and authorization infrastructure composed by a Shibboleth identity provider and a Grouper authorization solution. The Grouper released attributes are consumed by the science gateway to authorize the access to specific web resources and the role management mechanism in Liferay provides the attribute-role mapping

WS-PGRADE/gUSE in European Projects

Besides core project partners, the SCI-BUS project also supported several external user communities in developing and setting up customized science gateways. The focus was on large communities typically represented by other European research projects. However, smaller local efforts with the potential of generalizing the solution to wider communities were also supported. This chapter gives an overview of support activities related to user communities external to the SCI-BUS project. A generic overview of such activities is provided followed by the detailed description of three gateways developed in collaboration with European projects: the agINFRA Science Gateway for Workflows for agricultural research, the VERCE Science Gateway for seismology, and the DRIHM Science Gateway for weather research and forecasting

Science Gateways: The Long Road to the Birth of an Institute

Nowadays, research in various disciplines is enhanced via computational methods, cutting-edge technologies and diverse resources including computational infrastructures and instruments. Such infrastructures are often complex and researchers need means to conduct their research in an efficient way without getting distracted with information technology nuances. Science gateways address such demands and offer user interfaces tailored to a specific community. Creators of science gateways face a breadth of topics and manifold challenges, which necessitate close collaboration with the domain specialists but also calling in experts for diverse aspects of a science gateway such as project management, licensing, team composition, sustainability, HPC, visualization, and usability specialists. The Science Gateway Community Institute tackles the challenges around science gateways to support domain specialists and developers via connecting them to diverse experts, offering consultancy as well as providing a software collaborative, which contains ready-to-use science gateway frameworks and science gateway components

Sharing Science Gateway Artefacts Through Repositories

Researchers want to run scientific experiments focusing on their disciplines. They do not want to know how and where the experiments are executed. Science gateways hide details by coordinating the execution of experiments using different infrastructures and workflow systems. ER-flow/SHIWA and SCI-BUS project developed repositories to share artefacts such as applications, portlets, workflows, etc. inside and among research communities. Sharing artefacts in re-positories enable gateway developers to reuse them when building a new gateway and/or creating a new application

HotGrid: Graduated Access to Grid-based Science Gateways

We describe the idea of a Science Gateway, an application-specific task wrapped as a web service, and some examples of these that are being implemented on the US TeraGrid cyberinfrastructure. We also describe HotGrid, a means of providing simple, immediate access to the Grid through one of these gateways, which we hope will broaden the use of the Grid, drawing in a wide community of users. The secondary purpose of HotGrid is to acclimate a science community to the concepts of certificate use. Our system provides these weakly authenticated users with immediate power to use the Grid resources for science, but without the dangerous power of running arbitrary code. We describe the implementation of these Science Gateways with the Clarens secure web server

WeNMR : the tale of virtual research community in NMR and structural biology

Structural biology and life sciences in general, and NMR in particular, have always been associated with advanced computing. The current challenges in the post-genomic era call for virtual research platforms that provide the worldwide research community with both user-friendly tools, platforms for data analysis and exchange, and an underlying e-Infrastructure. WeNMR, a three-year European Commission co-funded project started in November 2010, groups different research teams into a worldwide virtual research community. It builds on the established eNMR e-Infrastructure and its steadily growing virtual organisation, which is currently the second largest VO in the area of life sciences. WeNMR provides an e-Infrastructure platform and Science Gateway for structural biology. It involves researchers from around the world and will build bridges to other areas of structural biology