POSE: Phase I: A Path to Sustaining a New Open-Source Ecosystem for Materials Science (OSEMatS)

该项目由启用开放源码生态系统路径(POST)资助，旨在利用开放源码开发的力量，为国家和社会重大问题创造新的技术解决方案。OSEMatS旨在扩大筹备活动的范围，使现有的开源材料研究工具能够成长为一个可持续和强大的开源生态系统(OSE)，从而产生广泛和持久的科学和社会影响。OSEMatS源于该团队于2018年成立的非营利性材料基因组基金会(MGF)，该基金会的宗旨是“通过组织研讨会和支持计算工具和数据库的开发，促进科学和工程中的计算方法”。该团队在GitHub上开发的现有开源工具是PyCalphad和ESPEI(可扩展的自我优化相平衡基础设施)，用于通过作为集成计算材料工程(ICME)和材料基因组倡议(MGI)的支柱的相图计算(CALPHAD)方法来建模和应用热力学，热力学是材料科学和工程的最基本组成部分。将在管理论坛内设立一个咨询委员会，成员包括与PyCalphad和相关项目有关的主要贡献者和利益攸关方，以及开源治理方面的外部主题专家。OSEMatS的近期目标是通过MGF和宾夕法尼亚州立大学(PSU)的共同努力，使用有组织和有目的的方法，为可持续的PyCalphad和ESPEI OSE制定和执行一项战略计划。OSEMatS的长期愿景旨在推动计算热力学数据库PyCalphad成为材料科学中科学计算的基本组成部分，支持相关软件项目和用户案例的强大组合，以实现综合计算-实验基础研究以及数据驱动的发现和具有新功能的材料的逆向设计。OSEMatS将参与几项规划和外联活动，目标是设计一条可持续发展的道路。OSEMatS将(I)通过互动研讨会增强其用户社区的能力，使其成为贡献者、导师和技术领导者；(Ii)通过提供与透明的成功标准和定期评估程序相称的MGF组织资源，确保新项目的入职门槛较低；以及(Iii)以符合包容、多样性、公平和无障碍(IDEA)承诺的方式在OSEMats内组织外联活动和事件。为了连贯地组织外联活动，该团队于2018年纳入了非营利性MGF，旨在寻找一种可持续发展的模式，以继续与POST计划保持一致，以创建和维护OSEMatS高效和安全运行所需的基础设施。PyCalphad和ESPEI已经为大学、国家实验室和商业公司展示了他们对计算材料科学的全球影响。POSE计划将提供必要的支持，为OSEMatS开启一条基于开源PyCalphad和ESPEI的可持续发展之路，以及PI的团队和社区正在开发的许多新产品，通过加强对开发人员贡献的协调和更有针对性地获得有效技术的途径。OSEMatS将使我们能够更好地了解材料，高效地发现和设计先进材料，造福于我们的社会。该团队将像过去一样，通过PSU的各种教育和外展计划，如针对高中生的暑期研究机会计划、女性科学与工程研究计划，以及各种专业协会的学生分会，积极吸引学生参与这些活动。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

This project is funded by Pathways to Enable Open-Source Ecosystems (POSE) which seeks to harness the power of open-source development for the creation of new technology solutions to problems of national and societal importance. OSEMatS aims to scope preparatory activities to enable the growth of existing open-source materials research tools into a sustainable and robust Open-Source Ecosystem (OSE) that will have broad and lasting scientific and societal impacts. OSEMatS stems from the team’s nonprofit Materials Genome Foundation (MGF) incorporated in 2018 for “promoting computational approaches in science and engineering through organizing workshops and supporting the development of computational tools and databases”. The existing open-source tools on GitHub developed by the team are PyCalphad and ESPEI (Extensible Self-optimizing Phase Equilibria Infrastructure) for the modeling and applications of thermodynamics, which is the most fundamental component of materials science and engineering, through the calculation of phase diagram (CALPHAD) method which is the backbone of the Integrated Computational Materials Engineering (ICME) and Materials Genome Initiative (MGI). An advisory council will be established within the MGF and will include key contributors and stakeholders associated with PyCalphad and related projects, as well as external subject matter experts in open-source governance. The near-term goal of OSEMatS is to develop and execute a strategic plan for a sustainable PyCalphad and ESPEI OSE using an organized and intentional approach through joint efforts between MGF and The Pennsylvania State University (PSU). The long-term vision of OSEMatS seeks to promote the computational thermodynamics library PyCalphad as a foundational component of scientific computing within materials science, supporting a robust portfolio of associated software projects and user cases to enable the integrated computational-experimental fundamental research and data-driven discovery and inverse-design of materials with emergent functionalities.OSEMatS will engage in several planning and outreach activities with the goal of devising a path to sustainability. OSEMatS will (i) empower its user community to become contributors, mentors, and technical leaders through interactive workshops; (ii) ensure a low barrier for onboarding of new projects by providing access to MGF organizational resources commensurate with transparent success criteria and periodic evaluation processes; and (iii) organize outreach activities and events within OSEMatS in a manner consistent with a commitment to inclusion, diversity, equity, and accessibility (IDEA). To organize outreach activities coherently, the team incorporated the nonprofit MGF in 2018, aiming to search for a sustainability model to continue the development of OSE in alignment with the POSE program for the creation and maintenance of infrastructure needed for efficient and secure operation of the OSEMatS. PyCalphad and ESPEI have demonstrated their global impacts on computational materials science for universities, national laboratories, and commercial companies. The POSE program will provide necessary support to kickstart a path to sustainability for OSEMatS, based on the open-source PyCalphad and ESPEI, along with many new ones on the way from the PI’s group and in the community through increased coordination of developer contributions and a more focused route to impactful technologies. OSEMatS will enable better fundamental understanding of materials and efficient discovery and design of advanced materials to benefit our society. The team will actively engage students in these activities via various educational and outreach programs at PSU as done in the past such as the Summer Research Opportunity Program for high school students, the Women in Science and Engineering Research program, and student chapters of various professional societies.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.