WWDC 2017 — Virginia Tech

  • Friday, Nov 3, 2017

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


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