Meeting2010
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Contents |
DIRAC meeting 2010, Odense, May 31 – June 3
Prologue: Sunday May 30
- 20:00 Mongolian BBQ
Monday May 31 - room U49
- 08.55 -- 09.15 Opening, discussion of meeting program (Hans Jørgen Aa. Jensen)
Science with DIRAC
- 09.15 -- 09.45 On the implementation of MCSCF-srDFT models in DIRAC, Emmanuel Fromager (Strasbourg)
- 09.45 -- 10.15 Range-separated DFT: Group-18 dimers, Ossama Kullie (Strasbourg)
- 10.15 -- 10.30 Coffee break
- 10.30 -- 11.00 Extending DIRAC's FDE capabilities, Andre Gomes (Lille)
- 11.00 -- 11.30 Calculating properties for open-shell systems, Vladimir Malkin (Bratislava)
"Free" time
- 11.30 -- 13.30 Work on collaborative projects and lunch
The state of affairs
- 13.30 -- 13.45 Introduction round (everybody)
- 13.45 -- 14.15 Current structure of Dirac (Trond)
- 14.15 -- 15.00 Status of DIRAC developments in:
- Odense (Hans Jørgen Aa. Jensen)
- Strasbourg (Trond Saue)
- Amsterdam (Luuk Visscher)
- Tromsø (Kenneth Ruud)
- Toulouse (Timo Fleig)
- Heidelberg (Markus Pernpointner)
- Linköping (Patrick Norman)
- Prospects for DIRAC developments in Bratislava (Vladimir Malkin)
- 15.00 -- 15.20 Summary and mapping out of overlapping efforts (all)
xml + "Free" time
- 15.20 -- 15.30 Coffee Break
- 15.30 -- 16.00 xml, molecule information and Q5Cost (Kenneth Ruud)
- 16.00 -- 17.30 Collaborative projects.
- 17.30 We move our bodies (i.e. walk) to Bilka to eat dinner
- 17.45 Dinner
Storytelling
- 19.00 -- 19.15 Introduction (Hans Jørgen Aa. Jensen)
- 19.15 -- 20.00 DIRAC: where we came from & a vision for where we're heading (Trond, Luuk and Hans Jørgen)
- 20.00 -- ??.?? General discussion of where we're heading (all)
Tuesday June 1 - room U24
Science with DIRAC
- 08.55 Deadline for arrival to meeting room !!! NOTE! new room.
- 09.00 -- 09.30 The XCFun DFT library. Ulf Ekström (Amsterdam)
- 09.30 -- 10.00 Status of DIRAC & OpenRSP (formerly known as aoresponse), Radovan Bast (Tromsø)
- 10.00 -- 10.30 Coffee break
- 10.30 -- 11.00 SRKB, RMB and related approaches, Stanislav Komorovsky (Bratislava)
- 11.00 -- 11.30 An integral package for relativistic calculations, Michal Repisky (Tromsø)
Technical framework for Dirac part 1
- 11.30 -- 12.00 svn setup, trac, dirlab, wiki, programming guidelines (Hans Jørgen Aa. Jensen)
- 12.00 -- 13.00 Lunch
DIRAC10 release
- 13.00 -- 13.40 Discussion of features to be released, definition of to-do list, release date, release message (with list of essential bugfixes).
- 13.40 -- 14.00 Website for licensing [radovan: can we do this on thursday? it will be hard for me to finish it till tuesday]
- 14:00 -- 16:00 Hands-on work on DIRAC10 & collaborative projects. Coffee
Missing features
- 16.00 -- 18.00 Decisions on implementation of some desirable but missing basic features:
- contracted basis sets, scalar vs. 2-spinor basis, Kramers unrestricted DFT, X2C atomic mean field, Dirac's own AMFI, better input handling, use of higher symmetries, magnetic balance, ???
Wednesday June 2 - room U49
Science with DIRAC
- 08.55 Deadline for arrival to meeting room !!!
- 09.00 -- 09.30 Actinide spectroscopy, Pawel Tecmer (Amsterdam)
- 09.30 -- 10.00 The U2 bonding puzzle, Stefan Knecht (Strasbourg)
- 10.00 -- 10.30 Coffee break
- 10.30 -- 11.00 Mossbauer spectroscopy, Robert van Meer (Amsterdam)
- 11.00 -- 11.30 Electronic decay processes in heavy systems investigated by four-component propagator methods, Markus Pernpointner (Heidelberg)
DIRAC on tomorrows computers
- 11.30 -- 11.45 Single cpu performance: where do we spend time, Ulf Ekström (Amsterdam)
- 11.45 -- 12.20 MPI, Global Arrays, GPU computing, parallelization (discussion section)
- 12.20 -- 13.00 Lunch (NB! only 40 minutes)
Technical frame for Dirac part 2
- 13.00 -- 13.40 Tools & testing: test sets, trac, debuggers, etc. (introduction + discussion of these tools)
- 13.40 -- 14.00 Why Git is better than Subversion, Radovan Bast (Tromsø)
- 14.00 -- 14.30 Decisions on future technical frame for Dirac
Work to be done
- 14.30 -- 17:30 Work on the accumulated to-do list. Coffee
- 19.00 Conference dinner downtown Odense
Thursday June 3 - room U49
Science with DIRAC
- 08.55 Deadline for arrival to meeting room !!!
- 09.00 -- 09.30 Making a more efficient MRCC program, Lasse Kragh Sørensen (Århus)
- 09.30 -- 10.00 Noble gas matrices can change the electronic structure of trapped molecules: the UO2(Ng)4 case, Ivan Infante
- 10.00 -- 10.20 Coffee break
Conclusions and DIRAC10 Release wrap-up
10.20 -- 12.00 Final remarks and discussions
(Amsterdam crew leaves at 12.00)
12:00 -- 13:00 lunch
13:00 -- your time of departure : work on DIRAC and collaborative projects
Lodging
Make your cabin reservation at DCU-Camping Odense
People staying at DCU campground
- Lasse, Manu, Stefan (may 30 - june 3)
- Andre, Ivan, Radovan (may 30 - june 3; Radovan: will arrive may 30 around midnight)
- Luuk, Trond, Ulf, Pawel, Robert (2 cabins, May 3 - June 3)
- Ossama, Samuel Fux
- 1 cabin (?): Michal Repisky (Tromsø), Gosia Olejniczak (Warsaw)
(underlined persons made the reservation & pick up the key)
