Meeting Time and Location

The meeting was held from Friday, November 14, until Saturday, November 15 at Georgia Tech.

Participating Institutions

• Georgia Tech
• Virginia Tech
• University of Georgia
• Emory University
• Chemical Semantics, Inc
• ETH, Zurich
• Auburn University
• NIH
• Florida State University
• Ataturk University, Turkey
• University of Tromso, Norway
• University of Memphis

Agenda

Friday, November 14

MoSE 4202A

• 10:00am-10:10am: Welcome and Introductions
• 10:10am-10:25am: David Sherrill: Response of the Community to Psi4 (slides)
• 10:25am-11:15am: Updates from developers:
  • Daniel Crawford: PCMSolver and potential infrastructure changes (10 mins) (slides)
  • Ugur Bozkaya: DF-GRAD (5 mins)
  • Rollin King: Optimizer improvements, XML output (15 min) ([slides])(https://github.com/psi4/PsiCon2020/blob/master/PsiCon2014/rollin_king.pdf) (Summary of Optking changes)
  • Bing Wang and Neil Ostlund: Enriching Psi4 Data with the Semantic Web (20 min)
• 11:15am-11:30am: Coffee Break
• 11:30am-12:00pm: Updates from developers:
  • Justin Turney: Density Cumulant and Transcorrelated Methods (15 min) (slides)
  • Daniel Smith: MCSCF and psi4numpy (10 min) (slides)
  • Lubos Horny: Parity violation code (5 min) (slides)
• 12:00pm- 1:00pm: Lunch (provided)
• 1:00pm-2:00pm: Updates from developers:
  • Ryan Richard: Parallelization, Many-body expansion, GTFock interface to Psi4 (15 min) (slides)
  • Ben Pritchard: PANACHE update (5 min) (slides)
  • Francesco Evangelista: Scalar relativistic methods (15 min) (slides)
  • Lori Burns: Common Driver, Databases, and Basis Sets (10 min) (slides)
  • Rob Parrish: A-SAPT, F-SAPT, I-SAPT (10 min) (slides)
  • Jerome Gonthier: Open-shell SAPT (5 min) (slides)
• 2:00pm-2:15pm: Break
• 2:15pm-3:15pm: Breakout Session I:
  • Data archiving and interchange: Export to XML, CML, CSX, etc.
  • State of Psi4 Classes: problems, extensions, rolling out to more modules
  • Hacking and Bugfixes
• 3:15pm-3:30pm: Break
• 3:30pm-4:30pm: Breakout Session II:
  • From the Psi4 Driver to the Common Driver (adding array types and other types, computing derived Psi globals not defined by C++, pros and cons of NumPy dependencies, way to handle databases with O(100,000) raw energies, …)
  • Parallelization and data structures for GTFock integration
  • Hacking and Bugfixes
• 4:30pm-5:15pm: Breakout Session III:
  • The Psi4 Ecosystem: development, compiling, git, testing, website, etc. Room for improvement? (CMake migration status and issues, auto-testing system, tracking git downloads, update to Psi4 logo, etc.)
  • Hacking and Bugfixes
• 5:15pm-5:30pm: Reports from Breakout Sessions

Saturday, November 15

MoSE 4202A

• 9:30am- 9:45am: Group discussion of any general topics from Friday
• 9:45am-10:00am: Eugene DePrince: 2-RDM methods
• 10:00am-12:00pm: Followup on Friday discussions, coding, debugging
• 12:00pm: Meeting concludes, lunch on your own
• Afternoon: optional continued discussions