PsiCon 2025 — Georgia Tech

Meeting Time and Location This year’s meeting will be held in person at GT and virtually over Zoom. The program is shown below. Optional tutorials and breakout sessions will be held Friday afternoon. Registration is free. Zoom links will be sent to all registered participants around Tuesday, December 2. Logistics Main conference days Friday and Saturday will be centered at MoSE 3201A No pre-conference hacking, but we’ll have some in- and post-conf hacking centered at MoSE 4202A Some hotels of which the Georgia Tech Hotel and Conference Center and the Hilton Garden Inn Atlanta Midtown are the most convenient The most convenient parking deck is W23.

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PsiCon 2024 — Emory

Meeting Time and Location This year’s meeting will be held in virtually over Zoom. The program is shown below. Yes, we’re still calling it PsiCon2024 Optional tutorials and breakout sessions will be held Friday afternoon. Registration is free. Zoom links will be sent to all registered participants on Thursday, January 9. Logistics Main conference days Friday and Saturday will be online only. PsiCon 2024 Agenda Friday, January 10, Online 10:00–10:05 — Francesco Evangelista, Emory, opening remarks 10:05–10:20 — David Sherrill, Georgia Tech, Current State of Psi4 and Future Goals 10:20–11:00 — Lori Burns, Georgia Tech, Compiling Psi4 with Einsums & 2024 Psi4 Ordnance Survey 11:00–11:30 — Edward Valeev, Virginia Tech, Update on LibintX 11:30–12:30 — Justin Turney, Univ.

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PsiCon 2023 — Georgia Tech

Meeting Time and Location This year’s meeting will be held in person at GT and virtually over Zoom. The program is shown below. Optional tutorials and breakout sessions will be held Friday afternoon. Registration is free. Logistics Main conference days Friday and Saturday will be centered at MoSE 3201A Pre-conference hacking Tuesday through Thursday will be centered at MoSE 4202A Some hotels of which the Georgia Tech Hotel and Conference Center and the Hilton Garden Inn Atlanta Midtown are the most convenient The most convenient parking deck is W23.

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PsiCon 2022 — Virginia Tech

Meeting Time and Location This year’s meeting will be held in person at VT and virtually over Zoom. The program is shown below. Optional tutorials and breakout sessions will be held Friday afternoon. Registration is free. Zoom links will be sent to all registered participants on Thursday, December 2. PsiCon 2022 Agenda Friday, December 9 8:50am–9:00am — Welcome - T. Daniel Crawford, Virginia Tech 9:00am–9:30am — Psi4’s Impact and Future - C.

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PsiCon 2021 — University of Georgia

Meeting Time and Location This year’s meeting will be held virtually over Zoom. The program is shown below. Optional tutorials and breakout sessions will be held Friday afternoon. Registration is free. Zoom links will be sent to all registered participants on Thursday, December 2. Participating Institutions Auburn University Baylor University Bhabha Atomic Research Centre CNRS / University of Lille Emory University Florida State University Georgia Institute of Technology Heidelberg University Max-Planck-Gesellschaft Indian Institute of Technology Institute for Advanced Studies in Basic Sciences Izmir Insitute of Technology Michigan State University Nicolaus Copernicus University Sandia National Laboratories Sapienza University of Roma University College London Universidad Autonoma de Chihuahua Universidad de Buenos Aires Universidad Nacional Mayor de San Marcos Universidade Federal Fluminense University of California Irvine University of Georgia Virginia Tech William & Mary William Paterson University PsiCon 2021 Agenda Friday, December 3 8:45am–9:00am — Meeting open for login 9:00am–9:15am — Welcome - Justin Turney, University of Georgia 9:20am–9:50am — User Ecosystem Update - David Sherrill, Georgia Tech 9:55am–10:25am — Psi4 Driver and Schema - Lori Burns, Georgia Tech 10:25am–10:35am — Break 10:35am–10:55am — MolSSI - Daniel Crawford, Virginia Tech 11:00am–11:25am — Reading and Committing to Psi4 - Jonathon Misiewicz, Emory University 11:30am–11:50am — JK Objects and Their Future - Andy Jiang, Georgia Tech 12:00pm–1:30pm — Lunch on your own 1:30pm–1:50pm — F12 Methods - Erica Mitchell, University of Georgia 1:55pm–2:15pm — Einsums in C++ - Justin Turney, University of Georgia 2:20pm — Break and Breakout Sessions Saturday, December 4 8:45am–9:00am — Meeting open for login 9:00am–9:30am — Lightning Talks Philip Nelson, Georgia Tech Jay Foley, William Paterson University Zhe Wang, Virginia Tech Bartosz Tyrcha, Nicolaus Copernicus University in Torun Maximilian Scheurer, Heidelberg University Eugene DePrince, Florida State University 9:30am–9:50am — Libxc and Double Hybrids – Susi Lehtola, Virginia Tech 9:55am–10:15am — Local Approximations in Psi4 – Zach Glick, Georgia Tech 10:20am–10:35am — Break 10:35am–10:55am — Concordant Mode Approach – Mitchell Lahm, University of Georgia 11:00am–11:20am — PyOptking – Alex Heide, University of Georgia 11:20am — General Discussion & Updates from Breakout Sessions 12:00pm — Dismissal

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PsiCon 2020 and Psi4Education Meetings — Virtual

Meeting Time and Location This year’s meeting will be held virtually over BlueJeans. The program is shown below. Participants are welcome to attend any or all days. Optional tutorials and breakout sessions will be held in the afternoons. Registration is free. Mornings will be 10am-12pm; all times in Eastern Standard Time. Participating Institutions, Speakers Auburn University Belhaven University Bethel University BrianQC Cal Poly San Luis Obispo  Emory University Entos European National Competence Centre Sweden Florida State University Georgia Institute of Technology Hacettepe University Institute of Biophysics of the Czech Academy of Sciences National Institutes of Health OpenEye Scientific Software Princeton University Purdue University Sandia National Laboratories University of Georgia University of Heidelberg University of Richmond Virginia Tech Participating Institutions, Attendees Arak University, Iran Auburn University Belhaven University Bethel University BrianQC, Hungary Cal Poly San Luis Obispo  CSIR-Central Electro Chemical Research Institute, India CSIR-Central Leather Research Institute, India Curtin University, Australia Diamatec/University of Burgundy, France Emory University Entos European National Competence Centre Sweden Florida State University Fluminense Federal University, Brazil Georgia Institute of Technology Hacettepe University, Turkey Haverford College Hunsberger Husky Energy, Canada Imperial College London, UK Institute of Biophysics of the Czech Academy of Sciences Institute of Materials Research and Engineering, A*STAR, Singapore Kansas State University Kent State University King Khalid University, Saudi Arabia La Salle University La Trobe University, Australia McMaster University, Canada Molecular Software Sciences Institute (MolSSI) Morehouse College National Institutes of Health (NIH) Newcastle University, UK Nicolaus Copernicus University, Torun, Poland Omeros Open Force Field Initiative OpenEye Scientific Software Periyar University, India PI Industries, India Princeton University Purdue University Queen Mary University London, UK RMIT University, Australia Sandia National Laboratories Shanghai University, China Smt.

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PsiCon 2019 and Psi4Education Meetings — Emory

Meeting Time and Location The meeting will be held from 10am on Friday, November 15, until noon on Saturday, November 16 at Emory University. The meeting will take place in Atwood Hall room 360 of the Chemistry Department (1515 Dickey Dr. NE, Atlanta, GA 30322). Nearby hotels, and local travel information, is available here. We are planning on providing coffee and a light breakfast on Friday and Saturday mornings. Participants are requested to register so that we can get a headcount for planning purposes.

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ACS Spring 2019 — Orlando

Psi4 developers and group members presented at the MolSSI Sustainable Software Symposium and several other symposia in the PHYS and COMP divisions. Some talks posted below. Roberto Di Remigio Reusable Components for Quantum Chemistry Software Lori Burns Composing and Decomposing Quantum Chemistry Software: Adventures with the Psi4 Ecosystem

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PsiCon 2018 — GaTech

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.

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WWDC 2017 — Virginia Tech

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

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Developers' Conference 2016 — UGA

PSI4 Developers' Conference Nov 2016 Meeting Summary The meeting was held Friday and Saturday, Nov 4-5, at CCQC at UGA featuring participants from 9 institutions. Emory University University of Georgia Virginia Tech Georgia Tech Florida State University Auburn University NIH Bethel OpenEye Agenda Friday, Nov 4 9:30am-10:00am: Coffee and Social 9:50am-10:00am: Welcome 10:00am-11:00am: Session 1 David Sherrill: Impact of the Psi4 Project Daniel G. A. Smith: Psi4: Benefits of Becoming a Library (demo) Andrew James: Making LibDPD Great Again 11:00am-11:15am: Coffee Break 11:15am-12:00pm: Session 2 Andrew Simmonett, Lori Burns, Justin Turney: Psi4 Then and Now (slides) Ryan Richard: Pulsar 12:00pm-1:30pm: Lunch provided by Dell - “Lunch and Learn” 11:15am-12:00pm: Session 3 Daniel Crawford: Software Institute Kevin Hannon: Parallel MCSCF Mike Zott: Psi4 and OpenMM 1:30pm-1:45pm: Lori Burns: Psi Licensing 1:45pm-2:00pm: David Sherrill: Psi Management Structure 2:45pm-3:00pm: Coffee Break 3:00pm-5:00pm: Breakout Sessions Ask an Expert Documentation Challenge Feature Requests Saturday, Nov 5

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Developers' Conference 2015 — Emory

Meeting Summary The meeting was held Friday and Saturday, Nov 13-14, at Emory featuring participants from 7 institutions. 36 people attended in person at Emory. The following are outcomes of the meeting: The Ambit library seems to be working well for shared-memory systems. We will attempt to adopt Ambit for tensors in shared-memory and distributed-memory environments. We will aim to adopt Lightspeed when it becomes available. The Lightspeed classes can serve as a template for communications between modules in Psi4.

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Developers' Conference 2014 — GaTech

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.

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