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

该奖项是持续创新软件基础设施的一部分。网络基础设施办公室、计算机和网络系统司以及材料研究司为该奖项提供资金。开发大型计算程序，如用于执行量子力学模拟、计算材料性质或预测飞机周围空气动力的程序，通常仍需要几个人年的时间。然而，研究和工业产品开发的步伐需要更快的软件工具开发才能取得进展并保持竞争力。该奖项有助于开发快速创建高性能大规模代码的能力。PI将用一种非常高级的语言来增强计算机编程语言，这种语言是交互的，开发人员将输入语言命令并获得即时的翻译答案，而不是处理整个代码。这种创建交互式可扩展语言框架的方法将提供一种帮助加快大型计算机软件开发的方法。努力将专门针对材料科学应用的软件。这将使大规模计算研究取得进展，该研究旨在从对组成原子及其在材料中的排列方式的了解开始预测材料的性质。该奖项有助于培养能够开发大型复杂计算代码的知识渊博的专家。PIS将在现有课程之外设计新的研究生水平课程，以增加接受有效开发材料研究和科学计算软件培训的学生人数。该奖项还支持研究团队通过现有的爱丽丝漫游仙境计划扩大代表不足群体的参与，该计划旨在在高中一级招募代表不足群体的成员，并通过让女高中生在夏季做出关于大学的决定之前参与研究来吸引她们进入理工科。他们还将恢复暑期本科生实习生计划，招募对高性能计算感兴趣的本科生参加暑期实习。

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.