DIRAC

The DIRAC meeting is a family reunion for DIRAC developers and DIRAC friends. It is a nice opportunity to meet the people behind the DIRAC code. There is no registration fee but for organization purposes please let Hans Jørgen know that you want to come.

Most people will stay at the campground (more info below). The cabins are very good comfort, not expensive, and it's fun to be there. Book them well in advance.

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.

Typically you will fly to Copenhagen or Billund and then take the train. From Odense train station you can take the bus or share cab to the DCU-Camping Odense.

Make your cabin reservation at DCU-Camping Odense. The cabins can accommodate 3-4 people so organize with others. Use the dirac-developers mailing list.

• regular bus tickets cost DKK 23 for a single ride (including changing lines) and are valid for 1 hour.
• alternatively you can “rent” a bus card at the 7-eleven store at the train station (deposit DKK 50 + DKK 10 per prepaid bus ride with this card. E.g. you ask for a card with 6 rides, cost DKK 110). Using this card the cost for a bus ride reduces to DKK 10.
• arriving by train you can use your train ticket for the bus and get a free ride (to the campground).
• bus routes (look along line 21 on page 3): http://www.fynbus.dk/wm141591

• Hans Jørgen Aa. Jensen, Odense
• Radovan Bast
• Trond Saue, Toulouse
• Andre Gomes, Lille
• Luuk Visscher, Amsterdam
• Miro Iliaš, Banská Bystrica
• Markus Pernpointner, Heidelberg
• Elke Faßhauer, Tromsø
• Tiago Teodoro, Amsterdam
• Benjamin Helmich-Paris, Amsterdam
• Avijit Shee, Toulouse
• Adel Almoukhalalati, Toulouse
• Tjerk Straatsma, Oak Ridge
• Timo Fleig, Toulouse
• Stanislav Komorovsky, Tromso

• Everybody
  • Work on WORK array removal
  • Improve modularity of code

• Node leaders
  • Find best way to deal with current situation with mixed open (most of DIRAC) & closed (Interest) source code
  • Discuss licensing models (homemade licence / true open source / closed source / …)

• Tjerk, Luuk, Radovan, HJ, Stefan, Andre, Trond
  • Discuss practical matters regarding CAAR project

• Radovan
  • CFrame
  • DokuWiki upgrade

• Elke
  • work on complex FanoADC routines
  • merge FanoADC to master
  • set up nightly tests on cluster in Odense

• Markus
  • Parallelization of RELADC starting with diagonalizers
  • Transition moments for the polarization propagator

• Timo
  • Preparing magnetic hyperfine interaction constant (et al.) for release

—-

• Arrival
• 19:00 Mongolian BBQ

• 09:00 – 09:15 Opening, discussion of meeting program (Hans Jørgen)
• 09:15 – 09:30 Introduction round (everybody)
• 09:30 – 11:30 Overview of current and planned DIRAC developments by node leaders
• 11:30 – 12:00 Task group formation

• 12:00 – 13:00

• 13:00 – 13:30 Tjerk Straatsma: The CAAR programme
• 13:30 – 14:00 Lucas Visscher: How to make DIRAC run well on the next generation supercomputers ?
• 14:00 – 17:00 Practical aspects of the CAAR program (only for those involved, others work on task list)

• 09:00 – 10:00 Discussion session about licensing and distribution with quick intro by Radovan.

• 10:00 – 10:30 Modern code development strategies (Radovan)
• 10:30 – 10:45 Discussion and decision about hosting on GitLab vs. Redmine (follow-up action: possibly migrate back and remove one of them)
• 11:00 – 11:30 IT-students in the DIRAC service: harvesting the fruit (Miro Iliaš)
• 11:30 – 11:45 Selling DIRAC with web-tutorials and workshops (Miro Iliaš)
• 11:45 – 12:00 Grid computing with DIRAC (Miro Iliaš)
• 12:00 – 12:30 CFrame: A bootstrapping CMake framework library (Radovan)

• 13:00 – 14:00

• 14:00 – 14:30 Timo Fleig: Probing P,T-violating hadron physics; nuclear magnetic quadrupole moments
• 14:30 – 15:00 Tiago Teodoro: A relativistic prolapse-free basis set series (RPF) and its applications
• 15:00 – 15:30 Adel Almoukhalalati: Nuclear Size Effects In Vibration Spectra

• 15:30 – 18:00 Collaborative work

• 20:45 Dinner

• 09:00 – 10:00 Discussion session: SCF convergence problems and how to solve them
• 10:15 – 11:00 New Functionalities for DIRAC: wish list and priorities
• 11:00 – 12:00 Planning the next releases (timeline and features; discussion)

• 12:00 – 13:00

• 13:00 – 18:00 https://gitlab.com/dirac/dirac/issues

Science with DIRAC

• 09:00 –- 09:30 Benjamin Helmich-Paris: Induced transitions between singlet and triplet states in a spin-free formalism with the RI-CC2 method & Towards linear scaling CC with DIRAC
• 09:30 – 10:00 Elke: Relativistic Effects in Auger Processes Using the FanoADC-Stieltjes Approach
• 10:00 – 10:30 Trond: IAOS and FORS explained
• 10:30 – 11:00 Miro Iliaš: Calculating atomic eEDM enhancement factors with the RelCC method
• 11:00 – 11:30 Andre Gomes: Calculation of nuclear magnetic resonance shielding tensor using frozen density embedding in the relativistic framework
• 11:30 – 11:40 Hans Jørgen Aa. Jensen: towards efficient ab initio EPR: PdH results

• 12:00 – 13:00

• 13:00 – 18:00

• 19:00 “Den grimme ælling” - http://grimme-aelling.dk

• 09:00-lunch

• Intro and user statistics (HJAaJ).
• The state of affairs: overview and status of DALTON/LSDALTON developments. Short presentations of new features.
• General introduction and conclusions from the DIRAC meeting

• Discussion session.
• How about distributing Dalton and DIRAC together?
• How about using a common distribution platform for Dalton/LSDalton/DIRAC/…?

• Discussion session.
• Intro to OpenACC (Janus).