GPAW 2013: Users and developers meeting

Technical University of Denmark, May 21-23, 2013


The meeting provides an overview of the present status of the open source electronic structure program GPAW. The latest developments will be illustrated through invited and contributed talks from GPAW developers/users and other scientists from computational condensed matter community. Topics include many-body methods for electronic transport and excitations, new exchange-correlation functionals, coupled electron-ion dynamics and applications within catalysis and energy materials research. The meeting comprises two days with oral presentations and poster session relevant to anyone interested in GPAW, followed by one day with hands-on coding activities for developers.

Sponsored by psi-k.


Day 1 and 2 of the workshop will take place at DTU in building 306, auditorium 37. Day 3 will be in building 307, room 127. For directions, see this map.


All talks are 25 minutes plus 5 minutes for questions (except three talks that are 15+5).

Thursday (May 23)

Activities for GPAW developers (we start at 9:00):

  • Coordination of code development and discussions about the future: Quick tour of ongoing projects — what’s the current status?

  • Introduction to Sphinx and reStructuredText

  • Introduction to testing of GPAW

  • Hands on: Write new documentation/tutorials and how to make sure they stay up to date

  • Lunch

  • Status of unmerged branches:

    • rpa-gpu-expt

    • cuda

    • lcaotddft

    • lrtddft_indexed

    • aep1

    • libxc1.2.0

  • Questions open for discussion:

    • When do we drop support for Python 2.4 and 2.5?

    • Strategy for porting GPAW to Python 3?

    • Switch from SVN to Bazaar and Launchpad?

  • Hands on: Write new documentation/tutorials — continued

  • Approximately 14:00: Presentations of today’s work and wrap up