Meeting Time and Location

The meeting will be held from 10am on Friday, November 9, until noon on Saturday, November 10, in the Molecular Science and Engineering (MoSE) building at Georgia Tech. Nearby hotels, and local travel information, is available here.

We are planning on providing coffee and a light breakfast on Friday and Saturday mornings, and lunch on Friday afternoon. Participants are requested to register so that we can get a headcount for planning purposes.

Participating Institutions

• Ohio State
• Virginia Tech
• Emory
• Morehouse
• MolSSI
• University of Georgia
• Florida State
• University of Tennessee
• Bethel University
• Auburn University
• Nicolaus Copernicus University
• OpenEye Software
• NIH
• Georgia Tech

Talks and Report

Agenda

Thursday, November 8

MoSE 4202A and/or 3201A

Hacking session for core developers

Friday, November 9

MoSE 3201A

• 9:30-10:00 - Light breakfast
• 10:00-10:15 - Opening Comments - David Sherrill (slides)
• 10:15-10:45 - 2018 Psi4 Ordnance Survey (part a, part b) - Lori Burns (slides part a) (slides part b)
• 10:45-11:15 - Meta-Observations and Outlooks of Community Trends in Quantum Chemistry - Daniel Smith (slides)
• 11:15-11:30 - Optimizer Interfaces and Interoperability - Alex Heide
• 11:30-1:00 - Lunch (provided)
• 1:00-1:30 - New Theoretical Methods for Excited States and Spectroscopy - Alex Sokolov
• 1:30-1:40 - The Psi4 User Forum - Jonathon Misiewicz (slides)
• 1:40-2:00 - Psi4 Survey Results - David Sherrill (slides)
• 2:00-3:00 - Breakout Session 1
• 3:00-3:30 - Coffee Break
• 3:30-4:30 - Breakout Session 2
• 4:30-5:00 - Breakout Reports
• 5:00-5:15 - Psi Community Awards

Note: We have rooms 3201A, 4202A, the 4th floor atrium, and two research scientist offices in 4201 available for breakout groups. In addition to some planned breakout options, we also hope for some breakout groups to assemble groups/topics on the fly.

Saturday, November 10

MoSE 1201A

• 9:30-9:45 - Multi-Core Scaling of Psi4 - Zach Glick and Joe O’Brien
• 9:45-10:00 - Eugene DePrince - Combining Reduced-Density Matrix and Density Funcational Theories
• 10:00-11:30 - Lightning Talks
• Jacob Townsend, UTK, Can we Learn CC Amplitudes from MP2 using ML?
• Harper Grimsley, VT, Psi4 Implementation of Molecule-in-molecule Geometry Optimization
• Tianyuan (Sam) Zhang, Emory, Recent Developments in Ambit (slides)
• Asim Alenaizan, GT, The Many-Body Expansion Driver: Features and Parallelism
• Andy Simmonett, NIH, QM/MM and HelPME
• Justin Turney, UGA, JupyterHub
• Justin Turney, UGA, SymPy in PyOptKing
• Lori Burns, GT, What QCElemental Can Do for You
• Daniel Smith, MolSSI, The QCJSON Schema
• Konrad Patkowski, Auburn, Integrals
• 11:30-12:00 - Wrapup discussion