Session: Software Engineering in and for the Molecular Sciences

This session showcases projects where coding developments have advanced the science of molecular simulation. Submissions are encouraged for projects that automate/accelerate first principles calculations (including through machine learning), new trajectory analysis tools, advanced sampling techniques, image processing, plugins to established packages, and work improving the software and compiler stacks that determine runtime performance. Presenters are encouraged to explain the enabling components of the work, their best coding practices, and quantify performance improvements over existing techniques, as well as encourage open and reproducible science. This session is focused on the HOW of the discovery.