(687a) VACUUMMS: stewardship of research software from the void
AIChE Annual Meeting
2022
2022 Annual Meeting
Computational Molecular Science and Engineering Forum
Software Engineering in and for the Molecular Sciences
Friday, November 18, 2022 - 8:00am to 8:22am
Software and software components developed in the course of graduate work are an important research product and their stewardship is a critical part of the research enterprise, both for the reproducibility of published work and for their application to new work. A narrative is presented for a set of analytics which was developed for the characterization of free space in glass-forming materials, and was lost to the research community for some time. These codes were ultimately re-packaged using CMake and spack, and released as VACUUMMS (Void Analysis Codes and Unix-like Utilities for Molecular Modeling and Simulation) and are now finding new life.