SI2-SSE: Collaborative: Extensible Languages for Sustainable Development of High Performance Software in Materials Science

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This award is part of the Software Infrastructure for Sustained Innovation. The Office of Cyberinfrastructure, the Division of Computer and Network Systems, and the Division of Materials Research contribute funds to this award. Developing large computational codes such as those used to perform simulations in quantum mechanics to calculate properties of materials, or to predict the aerodynamics forces around airplanes, still typically require several human-years. However the pace of research and industrial product development demands much more rapid software tool development to make progress and to remain competitive. This award contributes to developing the capability to rapidly create high performance large scale codes. The PIs will augment a computer programming language with a very high level language that is interactive in the sense that the developer will enter language commands and get instantaneous interpreted answers, instead of processing the whole code. This approach of creating an interactive extensible language framework will provide a way to help speed development of large scale computer software. Efforts will be specifically targeted at software for materials science applications. This will enable progress in large scale computational research that aims to predict properties of materials starting from a knowledge of the constituent atoms and the way they are arranged in the material. This award contributes to the education of knowledgeable specialists capable of developing large and complex computational codes. The PIs will design new graduate level courses outside of the current curriculum to increase the number of students who receive training in effective development of software for materials research and scientific computing in general. This award also supports the research team's efforts to broaden participation of underrepresented groups through the existing Alice in Wonderland Program, which aims to recruit members of underrepresented groups at the high school level, and to attract female high school students to science and engineering by involving them in research over the summer before they make decisions about colleges. They will also revive the Summer Undergraduate Interns program to recruit undergraduate students interested in high performance computing for summer internships.