Meeting Time and Location The meeting was held from Friday, November 3, until noon on Saturday, November 4, at the Hyatt Place hotel in Blacksburg, Virginia, featuring participants from 7 institutions.
Participating Institutions Virginia Tech Emory University of Georgia Georgia Tech NIH Bethel University OpenEye Agenda Friday, November 4 9:00-9:10am - Welcome (Daniel Crawford, VT) 9:10-9:40am - Psi4 Ecosystem Developments in 2017 (Lori Burns, GT) 9:40-9:55am - Industrializing Psi4 Non-Covalent Calculations with Applications to Crystal Packing (Tom Darden, OpenEye) 9:55-10:10am - New Features and Ongoing Developments in Forte (Francesco Evangelista, Emory) 10:10-10:30am - Coffee Break 10:30-11:10am - Psi4’s DFT and SAPT(DFT) Design Architecture: Successes, Failures, and Lessons (Daniel Smith, MolSSI) 11:10-11:25am - PyOptking: A New Geometry Optimizer for Psi4 (Rollin King, Bethel) 11:25-11:40am - Upcoming Infrastructure and API Changes in Conventional Coupled-Cluster (Andrew James, VT) 11:40-11:55am - A C++ Toolchain to Aid Debugging (Justin Turney, UGA) 12:00-1:00pm - Lunch 1:00-2:00pm - Psi4 SWOT Analysis and Strategic Planning 2:00-3:30pm - Break 3:30-5:30pm - Breakout Strategy Sessions 6:00pm - Dinner Saturday, November 4 9:00-10:30am - Reports from Breakout Groups 10:30-11:00am - Coffee Break 11:00am-12:30pm - Lightning Talks
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The SAPT code is lightning fast and simple to use. The input file structure is also clean, simple, and intuitive.