US-RSE Software Testing Talk Series
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The Testing working group is happy to announce a new talk on Software Testing on Wednesday May 20, 1-2 PM EDT.
Title: Software testing in the Open Force Field Initiative
Presenter: Matt Thompson
Abstract
Force fields—physics-based models used in molecular simulations—are central to computational chemistry, but they are often difficult to use with other software, lack accuracy on chemical systems of interest, or are not developed openly. The Open Force Field Initiative is an open and collaborative approach to addressing these challenges, built on open-source software, publicly accessible data, and open science. Our primary products are force fields, but we also ship software to enable their adoption in users’ workflows. These users from academia and industry work in a range of fields including drug discovery and materials science. In this talk, I will present the processes the team uses to develop, maintain, and deploy force fields and research software, monitor deployment and packaging issues, and manage user support. Finally, I discuss outstanding challenges our infrastructure and the broader ecosystem, ideas that did not work as well as expected, and other actionable lessons learned from years of experience.
Biography
Matt is a Senior Research Software Engineer with the Open Force Field initiative, where he started in March 2020 (and until March 2022 held the title of Software Scientist). Broadly, he operationalizes research software as part of developing and maintaining the OpenFF software stack that enables it.
Previously, he was a PhD candidate and research engineer in the Peter T. Cummings lab in the Department of Chemical and Biomolecular Engineering at Vanderbilt University, where he received his PhD in 2019. His research there focused on the use of molecular simulation to study the fundamental properties of components of next-generation energy storage devices. Late in his time at Vanderbilt, he also worked on tools that automate workflows aimed at these and other scientific questions. His main two projects at Vanderbilt were the FIRST Center and MoSDeF.
Registration details
To register follow this link: Testing Talk Series Registration