Science gateways - leveraging modeling and simulations in HPC infrastructures via increased usability

Modeling and simulations, which necessitate HPC infrastructures, are often based on complex scientific theories and involve interdisciplinary research teams. IT specialists support with the efficient access to HPC infrastructures. They design, implement and configure the simulations and models reflecting the sophisticated theoretical models and approaches developed and applied by domain researchers. Roles in such interdisciplinary teams may overlap dependent on the knowledge and experience with computational resources and/or the research domain. Bioinformaticians, for example, are in general trained to act as IT specialists, while having also a good knowledge about biology and chemistry to support the user community competently. Domain researchers are mainly not IT specialists and the requirement to employ HPC infrastructures via command line often forms a huge hurdle for them. Thus, there is the need to increase the usability of simulations and models on HPC infrastructures for the uptake by the user community. Science gateways form a solution, which offer a graphical user interface tailored to a specific research domain with a single point of entry for job and data management hiding the underlying infrastructure. In the last 10 years quite a few web development frameworks, science gateway frameworks and APIs with different foci and strengths have evolved to support the developers of science gateways in implementing an intuitive solution for a target research domain. The selection of a suitable technology for a specific use case is essential and helps reducing the effort in implementing the science gateway by re-using existing software or frameworks. Thus, a solution for a user community can be provided more efficiently. This paper goes into detail for science gateway concepts as well as information resources, gives examples for successful technologies and proposes criteria for choosing a technology for a use case.