Developers' Conference 2014 — GaTech

  • David Sherrill
  • Friday, Nov 14, 2014

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


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:
  • 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