DIRAC

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===== DIRAC meeting 2014, Odense, June 28th - July 2nd (Arrival June 27th) =====

==== For new people ====

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.

==== How to get to Odense ====

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
[[http://www.camping-odense.dk/uk/|DCU-Camping Odense]].

==== Lodging ====

Make your cabin reservation at
[[http://www.camping-odense.dk/uk/|DCU-Camping Odense]].
The cabins can accommodate 3-4 people so organize with others.
Use the dirac-developers mailing list.

==== Bus tickets ====

  * 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

==== Participants (please add yourself) ====

  * Hans Jørgen Aa. Jensen, Odense
  * Radovan Bast, Stockholm
  * Trond Saue, Toulouse
  * Andre Gomes, Lille
  * Luuk Visscher, Amsterdam
  * Timo Fleig, Toulouse
  * Roberto Di Remigio, Tromsø
  * Stefan Knecht, Zürich (expected arrival: Monday due to family duties)
  * Stano Komorovsky, Tromsø
  * Avijit Shee, Toulouse
  * Erik Hedegård, Zurich
  * Mickaël Hubert, Odense
  * Paul Bagus, UNT, Denton, Texas
  * Elke Faßhauer, Heidelberg
  * Kenneth Ruud, Tromsø
  * Carlos Giménez, Corrientes
  * Agustín Aucar, Corrientes

----
==== Work tasks (please add tasks) ====

  * Merge code to calculate XPS and XAS intensities to DIRAC.
  * Examine active branches and remove stale ones.
  * Merge qdiag branch to master.
  * Start guess:
    - automatize atomic start
    - start 4c/2c-SCF from 1c-SCF
  * 4-c CC analytic gradient implementation with general purpose tensor contraction routines.

  * Everybody
    * Work on WORK array removal

  * Stefan, Radovan
    * Interface with https://github.com/jeffhammond/BigMPI

  * Trond, Avijit, Stefan
    * Prospects for 4-index transformation with Cholesky decomposition

  * Trond, Radovan
    * Integrate branch with Tamm-Dancoff approximation for excitation energies

  * Radovan
    * DFT molecular gradient with symmetry.
    * Merge branch radovan/sphinx-labels
    * Adapt python scripts to Python 3.
    * <del>Upgrade the dokuwiki site to latest release (Ponder Stibbons).</del>
    * Clean up and upgrade timing printout. Only use cpu_time and mpi_wtime.

  * Roberto, Stefan, Radovan
    * Molecular electrostatic potential:  
      * symmetry exploitation (mainly for the PCM)
      * 2-component evaluation with picture-change transformation

----

==== Prologue: Friday June 27 ====

  * Arrival
  * 19:00 [[http://www.djengis-khan.dk/|Mongolian BBQ]]

----

==== Saturday June 28 ====

=== The state of affairs ===

  * 09:00 -- 09:15 Opening, discussion of meeting program (Hans Jørgen)
  * 09:15 -- 09:30 Introduction round (everybody)
  * 09:30 -- 11:00 Status of DIRAC developments
  * 11:00 -- 12:00 Task group formation

=== Lunch ===

  * 12:00 -- 13:00

=== Science with DIRAC ===

  * 13:00 -- 13:30 Andre Gomes: Relativistic and correlation effects on astatine compounds
  * 13:30 -- 14:00 Timo Fleig: Modified upper bound on the electron's electric dipole moment
  * 14:00 -- 14:30 Paul Bagus: NEXAFS with Dirac - Couple Spin-Orbit & Ligand Field Splittings

=== Recreation ===

  * 18:00 Football (couch)
  * 20:00 Football (real)

----

==== Sunday June 29 ====

=== DIRAC14 release ===

  * 09:00 -- 10:30 Planning the next release (timeline and features; discussion)

=== Programming techniques and workflows ===

  * 10:30 -- 11:00 Managing complexity: What we can learn from functional programming (Radovan Bast)
  * 11:00 -- 11:30 A unit testing framework (Stano)

=== Lunch ===

  * 12:00 -- 13:00

=== Open source and open science development ===

  * 13:00 -- 13:30 The fears and benefits of open source development (Radovan Bast)

=== Science with DIRAC ===

  * 13:30 -- 14:00 Agustin Aucar: The nuclear spin-rotation constant in a relativistic framework
  * 14:00 -- 14:30 Mickaël Hubert: Diatomics excitation energies and spectroscopy with Rel-GASCC
  * 14:30 -- 15:00 Trond Saue: X-ray absorption spectra and covalency

=== Meeting dinner ===

  * 18:00 NL-Mexico (campground football watching)
  * 20:45 Dinner (restaurant Carlslund http://www.restaurant-carlslund.dk)

----
==== Monday June 30 ====

=== Convergence ===

  * 09:00 -- 10:30
    * Convergence problems
    * Possible Use For Dynamic Damping
    * Use of Level Shifts

  * 11:15 -- 11:30 Lucas Visscher: Prospects for using massively parallel architectures


=== New Functionalities for DIRAC ===

  * 11:30 -- 12:00 Stefan Knecht: **rel**DMRG && X2C+"AMFI-the right way" && "//+Q// corrections for KRCI"

=== Lunch ===

  * 12:00 -- 13:00

=== Testing ===

  * 13:00 -- 13:05 A look at the current test coverage (Radovan)
  * 13:05 -- 18:00
    * Tickets
    * Restore broken tests
    * Clean up test/fixme (never executed within ctest)
    * Speed up or split up long tests (20 minutes long standard tests are too much)
    * Increase code coverage
    * Stano implements one example of unit test in DIRAC

----
==== Tuesday July 1 ====

=== Unallocated ===

  * 9:00 -- 12:00

=== Lunch ===

  * 12:00 -- 13:00

=== Unallocated ===

  * 13:00 -- 18:00

----

==== Wednesday July 2 ====

=== Collaborative work ===

  * 9:00 -- 12:00

=== Lunch ===

  * 12:00 -- 13:00

=== Collaborative work ===

  * 13:00 -- your time of departure