ABSTRACT

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.

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