WWDC 2017 — Virginia Tech

  • Friday, Nov 3, 2017
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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) (slides)
  • 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) (slides)
  • 11:10-11:25am - PyOptking: A New Geometry Optimizer for Psi4 (Rollin King, Bethel) (slides)
  • 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) (slides)
  • 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

    • Psi4 as a Tool for Force Field Parameterization (Andy Simmonett, NIH)
    • Calculating Properties using Psi4NumPy (Ashutosh Kumar, VT)
    • The State of the Psi4NumPy Project (Dom Sirianni, GT) (slides)
    • Batched Algorithm for Tensor Contraction in Ambit (Tianyuan Zhang, Emory) (slides)
    • Density Matrix Embedding Theory (Shannon Houck, VT)
    • Adding New Features with Psi4’s API: Casting MOs Between Different Symmetries (Adam Abbot, UGA)
    • Using the Prototype Common Driver to Model the Spectrosopy of CaH+ (David Sherrill, GT)
    • Efficient and Automated Computation of Molecular Geometries at the Coupled-Cluster Complete Basis Set Limit with Focal-Point Methods (Constance Warden, GT)
    • An Alternative N-body Plugin for Psi4: BSSE Corrections for Properties and Gaussian Integration (Ben Peyton, VT) (slides)
    • Grid-Based Implicit Solvation Calculations in Psi4 (Coleman Howard, VT)

  • 12:30pm: Meeting adjourned