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meeting2021

24th DIRAC Working Group Meeting 2021, virtual via ZOOM, May 25.-28.

Location

ZOOM (registration required; see DIRAC developers list).

For new people

The DIRAC meeting is a family reunion for DIRAC developers and DIRAC friends. We will discuss science, but a significant part of the program is reserved to discuss the future of the DIRAC code, programming, code maintenance, release planning, as well as for programming task groups.

The meeting program is self-organised, simply add talks and discussion points to the program. (Send an e-mail to Hans Jørgen using hjj at sdu.dk if you do not have editing permission to this page.)

Participants (please add yourself)

  1. Miroslav Iliaš, Banská Bystrica
  2. Hans Jørgen Aa. Jensen, University of Southern Denmark, DK
  3. Agustín Aucar, Northeastern University, Argentina
  4. Andy Zapata Escobar, Northeastern University, Argentina
  5. Juan José Aucar, Northeastern University, Argentina
  6. Ayaki Sunaga, Kyoto University, Japan
  7. Yuly Chamorro, University of Groningen, Netherlands
  8. Aleksandra Kluberis, University of Groningen, Netherlands
  9. Trond Saue, Toulouse
  10. Andre Gomes, University of Lille, France
  11. Wilken Misael, University of Lille, France
  12. Xiang Yuan, University of Lille, France
  13. Loic Halbert, University of Lille, France
  14. Michal Repisky, University of Tromsø, Norway
  15. Lucas Visscher. Vrije Universiteit Amsterdam
  16. Mauricio Rodríguez-Mayorga. Vrije Universiteit Amsterdam
  17. Johann Pototschnig, Graz University of Technology
  18. Martin van Horn, Toulouse
  19. Radovan Bast, Tromsø
  20. Chima Chibueze, Vrije Universiteit Amsterdam
  21. Maen Salman, Paul Sabatier University (Toulouse III)
  22. Stefan Knecht, GSI Darmstadt, Germany
  23. Avijit Shee, University of Michigan, USA
  24. Dmitry Lyakh, Oak Ridge (USA)
  25. Gosia Olejniczak, Poland
  26. Erik D. Hedegård (University of Southern Denmark, DK)
  27. Joel Creutzberg (Lund University, SE)
  28. Ephraim Eliav, Tel Aviv University, Israel
  29. Pi Haase, University of Groningen
  30. Elke Fasshauer, Denmark
  31. Andrei Zaitsevskii, Petersburg Nuclear Physics Institute

Work tasks (please add tasks)

  • Go through issue list on dirac-gitlab
  • Prepare release of DIRAC21
  • Discuss when and how to release DIRAC22
  • Document: how to unprotect branches, how to add a track to dashboard, who has access
  • Work on history clean-up before we can open source the master/main branch
  • Update CMake code

Possible items for the meeting, to be scheduled later

  • proposal for summit
  • discussion on finite field implementation RELCC / ExaCorr
  • ExaCorr / ExaTensor performance ?
  • update on X-AMFI (replacement for AMFI)

Please sign up for your presentation (one or possibly two, if different topics) in one of the free 30 min time slots below, you can also add it here if you will let the organizers determine your time slot. Plan you presentation to 20 min, leaving 7 min for discussion and 3 min for changing speaker.

“Technical talks” refer to talks about development tools, “how to” etc.

  • (name, title, anytime on Thursday)

Tuesday May 25

The state of affairs

All times are in CEST.

  • 13:30 – 13:45 – Opening, discussion of meeting program (Hans Jørgen)
  • 13:45 – 14:15 – Introduction round (everybody)
  • 14:15 – 14:45 – Overview of current and planned DIRAC developments by node leaders
  • 14:45 – 15:00 – Task group formation, planning of collaborative work.
  • 15:00 – 15:30 – Coffee/tea/mate break

Science with DIRAC and technical talks

  • 15:30 – 16:00 – YbF - A difficult system treated with RELCC (Johann Pototschnig)
  • 16:00 – 16:30 – Introducing relativistic reduced density matrix functional theory (Mauricio).
  • 16:30 – 17:00 – Electronic Circular Dichroism Beyond the Electric Dipole Approximation (Martin).

Wednesday May 26

* 09:30 – 12:00 Release 2021 preparation (issue fixing, documentation). Collaborative work (discussions of new methods in Dirac, tutorials, joint papers, etc.)

Lunch

  • 12:00 – 13:30

Science with DIRAC and technical talks

  • 13:30 – 14:00 – Update on task groups/issues
  • 14:00 – 14:30 – Effective QED potentials for relativistic correlated molecular calculations including QED effects (Ayaki)
  • 14:30 – 15:00 – Vacuum polarization in 0 & 1e atoms + QED corrections in the HF-theory (Maen)
  • 15:00 – 15:30 – Coffee/tea/mate break
  • 15:30 – 16:00 – ExaCorr implementation (Johann Pototschnig)
  • 16:00 – 16:30 – ExaCorr updates (Andre + Loic)
  • 16:30 – 17:00 – ExaCorr mp2 frozen natural orbital code development (Xiang)

Thursday May 27

  • 09:30 – 12:00 Collaborative work.

Lunch

  • 12:00 – 13:30

Technical issues (discussion sessions) & Modules of interest to DIRAC development

  • 13:30 – 14:00 – Update on task groups/issues
  • 14:00 – 14:30 – Towards better interfaces: labeled storage module (Luuk).
  • 14:30 – 15:00 – The Dalton Project — the transition from old monoliths to a modular Python environment. Simen Reine (Oslo)
  • 15:00 – 15:30 – Coffee/tea/mate break
  • 15:30 – 16:00 – Numgrid: library for numerical molecular integration grids (Radovan)
  • 16:00 – 16:30 – Discussion on modularity (all developers)
  • 16:30 – 17:00 – Unrestricted Coupled Cluster For Open-Shell Systems. (Chima)

Friday May 28

  • 09:00 – 17:00 Collaborative work (joint papers, joint programming efforts).
  • 11:00 – 12:00 Plenum

Lunch

  • 12:00 – 13:30

Release 2022 discussion

  • 13:30 – 14:00 – What to include in DIRAC22
  • 14:00 – 14:30 – How to release (pathway to open source repo, etc.)
meeting2021.txt · Last modified: 2021/05/27 18:05 by hjaaj