(55j) Developing Software and Stories in Service of Soft Matter Self-Assembly

Accurately predicting the morphology of organic semiconductors or polymer nanocomposites depends on a combination of molecular models implemented using mathematical methods for specific computational hardware. Software engineering is therefore central to soft matter science, but there are no degree programs for soft matter software development specifically. Our field benefits from interdisciplinary perspectives, but a consequence of being at the interface between mathematics, physics, chemistry, engineering, and computer science is that trainees frequently perceive themselves as outsiders. We hypothesize that scientific software is more reliably and efficiently produced by teams of developers that feel professionally included. We deploy two related activities for improving inclusion in soft matter simulation: Personal storytelling and targeted trainings. We show that storytelling interventions help trainees both develop their communication skills as well as interrogate, and improve, their sense of professional identity and belonging. We show community-developed curriculum and teaching through the Institute for Computational Molecular Science Education both fills training gaps for soft matter software development and professional community-building. In concert, we demonstrate that a focus on engineering our trainees' mental models of themselves and their communities--the software that writes the software--improves the transparency, reproducibility, usability, and extensibility of molecular simulation software.