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| --- | ||
| title: "US-RSE Software Testing Talk Series" | ||
| subtitle: | ||
| expires: 2026-05-20 | ||
| event_date: "May 20, 2026" | ||
| layout: event | ||
| duration: 60 | ||
| repeated: false | ||
| category: Software Testing | ||
| time: | ||
| - - start: 2026-05-20T18:00:00Z | ||
| end: 2026-05-20T19:00:00Z | ||
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luet marked this conversation as resolved.
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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 EST. | ||
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| Title: **Software testing in the Open Force Field Initiative** | ||
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| Presenter: **Matt Thompson** | ||
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| ### 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. | ||
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| ### Biography | ||
| Matt is a Senior Research Software Engineer with the [Open Force Field | ||
| initiative](https://openforcefield.org/), 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](https://github.com/openforcefield) that enables it. | ||
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| 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](https://mosdef.org/). | ||
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| #### Registration details | ||
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| To register follow this link: | ||
| [Testing Talk Series Registration](https://tennessee.zoom.us/meeting/register/GU3-6ggxRVi_gvfvHoY6Cg) | ||
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