Software Engineering in and for the Molecular Sciences

This session showcases projects where developments in coding, compilers, collaboration, or containers have advanced the science of molecular simulation. As simulations leverage increasingly complex software stacks, the work building and distributing software for many architectures is becoming more important for reproducibility and performance. We encourage submissions describing practices that enable molecular simulations to be run, deployed, or analyzed more quickly and reliably. This includes stories of continuous integration, new libraries or plugins, compiler optimizations, regular developer meetings, and new algorithm development. Particular emphasis will be placed on descriptions of best practices in code development and dissemination that have enabled collaborative science.