2 research outputs found
Visual Analytics to Support Atomistic Simulations Design
Nowadays, complex simulations of a variety of processes are extensively used in academia and industry. Particularly in academia, powerful scientific software tools are constantly developed to simulate complex systems; for instance, simulations of quantum transport using the non-equilibrium greens Function formalism. The potential impact of these scientific tools in industry is huge, but it is hindered by the lack of usability of the software by those who are not deeply familiar with it. Visual analytics is a new field that has shown the positive impact of interactive visualizations in software usability and the cognitive process of the user. This research investigates whether the implementation of interactive visual aids also improves the usability and the cognitive processes of research codes users, particularly those used for simulation design. To accomplish this goal, this study defines a framework for simulation design in scientific research, identifies the stages in which visual aids can be implemented to increase usability, and implements an interactive visualization system (NemoViz). NEMO5, a tool for designing atomistic simulation, is used as a case study to measure the effectiveness, efficiency, and user satisfaction of the use of visual aids in scientific simulation design. The results from this research provide a framework of reference for development of user-friendly simulation design tools, and will shed light on strategies that scientific developers might implement to broaden the impact of their simulation codes
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A methodology for developing scientific software applications in science gateways
This thesis was submitted for the award of Doctor of Philosophy and was awarded by Brunel University LondonDistributed Computing Infrastructures (DCIs) have emerged as a viable and affordable solution to the computing needs of communities of practice that may require the need to improve system performance or enhance the availability of their scientific applications. According to the literature, the ease of access and several other issues which relate to the interoperability among different resources are the biggest challenges surrounding the use of these infrastructures. The traditional method of using a Command Line Interface (CLI) to access these resources is difficult and can make the learning curve quite steep. This approach can result in the low uptake of DCIs as it prevents potential users of the infrastructures from adopting the technology. Science Gateways have emerged as a viable option that are used to realise the high-level scientific domain-specific user interfaces that hide all the details of the underlying infrastructures and expose only the science-specific aspects of the scientific applications to be executed in the various DCIs. A Science Gateway is a digital interface to advanced technologies which is used to provide adequate support for science and engineering research and education. The focus of this study therefore is to propose and implement a Methodology for dEveloping Scientific Software Applications in science GatEways (MESSAGE). This will be achieved by testing an approach which is considered to be appropriate for developing applications in Science Gateways. In the course of this study, several Science Gateway functionalities obtained from the review of literature which may be utilised to provide services for different communities of practice are highlighted. To implement the identified functionalities, this study utilises the methodology for developing scientific software applications in Science Gateways. In order to achieve this purpose, this research therefore adopts the Catania Science Gateway Framework (CSGF) and the Future Gateway approach to implement the methods and ideas described in the proposed methodology, as well the essential services of Science Gateways discussed throughout the thesis. In addition, three different set of scientific software applications are utilised for the implementation of the proposed methodology. While the first application primarily serves as the case study for implementing the methodology discussed in this thesis, a second application is used to evaluate the entire process. Furthermore, several other real-life scientific applications developed (using two distinctly different Science Gateway frameworks) are also utilised for the purpose of evaluation. Subsequently, a revised MESSAGE methodology for developing scientific software applications in Science Gateways is discussed in the latter Chapter of this thesis. Following from the implementation of both scientific software applications which sees the use of portlets to execute single experiments, a study was also conducted to investigate ways in which Science Gateways may be utilised for the execution of multiple experiments in a distributed environment. Finally, similar to making different scientific software applications accessible and available (worldwide) to the communities that need them, the processes involved in making their associated research outputs (such as data, software and results) easily accessible and readily available are also discussed. The main contribution of this thesis is the MESSAGE methodology for developing scientific software applications in Science Gateways. Other contributions which are also made in different aspects of this research include a framework of the essential services required in generic Science Gateways and an approach to developing and executing multiple experiments (via Science Gateway interfaces) within a distributed environment. To a lesser extent, this study also utilises the Open Access Document Repository (OADR) (and other related technologies) to demonstrate accessibility and availability of research outputs associated with specific scientific software applications, thereby introducing the concept (and thus laying the foundation) of an Open Science research