SEAMM, an open-source simulation environment for molecular and atomistic modeling

The move towards open science has been gaining momentum over the last couple decades, pushed in part by government mandates. The importance of open source, open data, and open methods is increasingly recognized. However, a natural consequence of funding models and the focus in academia on new science is that much of the attention has been on new and better methods for solving fundamental problems; on the importance of open source for developers and advanced users to examine and understand the algorithms and science; and in stretching the limits of leading-edge computing to solve massive problems. There has been less focus on the usability of the tools; on getting the newly developed tools into the hands of the broader community, including those in other domains, and ensuring that they can use them productively; and on interoperability, which allows users to choose the best tool for their problem and to combine multiple tools to tackle challenging, often multiscale, problems in their domain.

This talk will present SEAMM – a Simulation Environment for Atomistic and Molecular Modeling – which is an open-source environment for CMS simulations with an emphasis on ease-of-use, productivity, interoperability, reproducibility, and replicability. SEAMM uses graphical flowcharts for expressing workflows, with a graphical user interfaces (GUIs) for all components, promoting both ease-of-use and interoperability between components. This is certainly a challenging task, particularly since SEAMM covers both of the M’s in CMS: computational molecular and materials science. This talk will outline the challenges and approaches to handling them so that SEAMM can be maintained and expanded as science progresses over the next 20 years or more.