Description
The Workshop is organized in collaboration with the Quantum ESPRESSO Foundation, and CECAM.

The event is aimed to a small group of scientists with relevant experience in scientific code development, and only participants selected and invited by the Organizers will be able to take part in the event.


Go to day
  • Monday, 19 January 2015
    • 08:45 - 18:00 WEEK I - MONDAY, DAY 1
      • 08:45 Registration 1h0' ( AGH, lower level 1 )
        Registration of visits and related administrative formalities 
      • 09:45 Opening 5'
        Welcome remarks and brief introduction
      • 09:50 The QE project: developers' sight 40'
        Speakers: Paolo Giannozzi (University of Udine), Stefano De Gironcoli (SISSA)
      • 10:30 Coffee break 30' ( AGH bar )
      • 11:00 DFT: theory & implementation 1h30'
        Speakers: Stefano De Gironcoli (SISSA), Paolo Giannozzi (University of Udine)
      • 12:30 Lunch break 1h30' ( )
      • 14:00 Parallelism in Quantum ESPRESSO 45'
        Speakers: Paolo Giannozzi (University of Udine), Layla Martin-Samos Colomer (University of Nova Gorica)
      • 14:45 Package structure & building 45'
        Speakers: Layla Martin-Samos Colomer (University of Nova Gorica), Paolo Giannozzi (University of Udine)
      • 15:30 Coffee break 30'
      • 16:00 Introduction to main codes & discussion on pre-workshop material 2h0'
        Speakers: Paolo Giannozzi (University of Udine), Layla Martin-Samos Colomer (University of Nova Gorica)
  • Tuesday, 20 January 2015
    • 09:00 - 18:00 WEEK I - TUESDAY, DAY 2
      • 09:00 Detailed analysis of main implementations 1h30'
        Speakers: Stefano De Gironcoli (SISSA), Paolo Giannozzi (University of Udine)
      • 10:30 Coffee break 30'
      • 11:00 Simple post-processing implementation: discussion on previous development 1h30'
        Speakers: Paolo Giannozzi (University of Udine), Stefano De Gironcoli (SISSA)
      • 12:30 Lunch break 1h30' ( )
      • 14:00 Simple post-processing implementation: I/O 1h30'
        Speakers: Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina), Stefano De Gironcoli (SISSA)
      • 15:30 Coffee break 30'
      • 16:00 Simple post-processing implementation: components of energy & KLI 2h0'
        Speakers: Stefano De Gironcoli (SISSA), Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina)
  • Wednesday, 21 January 2015
    • 09:00 - 18:00 WEEK I - WEDNESDAY, DAY 3
      • 09:00 From theory to implementation: EXX & KLI/1 1h30'
        Speakers: Alexander David Hernandez-Nieves (Bariloce Atomic Center, Argentina), Javier Daniel Fuhr (Bariloche Atomic Center, Argentina)
      • 10:30 Coffee break 30'
      • 11:00 Simple post-processing implementation: discussion on previous development 1h30'
        Speakers: Javier Daniel Fuhr (Bariloche Atomic Center, Argentina), Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina)
      • 12:30 Lunch break 1h30' ( )
      • 14:00 From theory to implementation: EXX & KLI/2 1h30'
        Speakers: Layla Martin-Samos Colomer (University of Nova Gorica), Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina)
      • 15:30 Coffee break 30'
      • 16:00 Simple post-processing implementation: US and PAW pseudopotentials 2h0'
        Speakers: Alexander David Hernanded-Nieves (Bariloche Atomic Center, Argentina), Layla Martin-Samos Colomer (University of Nova Gorica)
  • Thursday, 22 January 2015
    • 09:00 - 18:00 WEEK I - THURSDAY, DAY 4
      • 09:00 From theory to implementation: EXX & KLI/3 1h30'
        Speakers: Javier Daniel Fuhr (Bariloche Atomic Center, Argentina), Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina)
      • 10:30 Coffee break 30'
      • 11:00 Simple post-processing implementation: deiscussion on previous development 1h30'
      • 12:30 Lunch break 1h30' ( )
      • 14:00 From theory to implementation: EXX 7 KLI/4 1h30'
        Speakers: Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina), Javier Daniel Fuhr (Bariloche Atomic Center, Argentina)
      • 15:30 Coffee break 30'
      • 16:00 Simple post-processing implementation: spin polarization & parallelism 2h0'
        Speakers: Javier Daniel Fuhr (Bariloche Atomic Center, Argentina), Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina)
  • Friday, 23 January 2015
    • 09:00 - 18:00 WEEK I - FRIDAY, DAY 5
      • 09:00 Design and implementation: KLI 1h30'
        Speakers: Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina), Javier Daniel Fuhr (Bariloche Atomic Center, Argentina)
      • 10:30 Coffee break 30'
      • 11:00 Analysis of existing implementation: EXX/1 1h30'
        Speakers: Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina), Javier Daniel Fuhr (Bariloche Atomic Center, Argentina)
      • 12:30 Lunch break 1h30' ( )
      • 14:00 Discussion over all-week main implementations 1h30'
        Speakers: Ari Paavo Seitsonen (Ecole Normale Superieure, Paris), Layla Martin-Samos Colomer (University of Nova Gorica), Stefano De Gironcoli (SISSA)
      • 15:30 Coffee break 30'
      • 16:00 Discussion over all-week main implementations 2h0'
        Speakers: Ari Paavo Seitsonen (ENS Paris), Layla Martin-Samos (University of Nova Gorica), Stefano De Gironcoli (SISSA)
  • Monday, 26 January 2015
    • 09:00 - 18:00 WEEK II - MONDAY, DAY 6
      • 09:00 Design & Code implementation: EXX and KLI 1h30'
        Speakers: Layla Martin-Samos (University of Nova Gorica), Ari Paavo Seitsonen (ENS, Paris), Javier Daniel Fuhr (Bariloche Atomic Center, Argentina)
      • 10:30 Coffee break 30' ( )
      • 11:00 Design & Code implementation: EXX and KLI 1h30'
        Speakers: Ari Paavo Seitsonen (ENS, Paris), Javier Daniel Fuhr (Bariloche Atomic Center, Argentina), Layla Martin-Samos (University of Nova Gorica)
      • 12:30 Lunch break 1h30' ( )
      • 14:00 Design & Code implementation: EXX and KLI 1h30'
        Speakers: Layla Martin-Samos (University of Nova Gorica), Ari Paavo Seitsonen (ENS Paris)
      • 15:30 Coffee break 30' ( )
      • 16:00 Design & Code implementation: EXX and KLI 2h0'
        Speakers: Ari Paavo Seitsonen (ENS Paris), Layla Martin-Samos (University of Nova Gorica)
  • Tuesday, 27 January 2015
    • 09:00 - 18:00 WEEK II - TUESDAY, DAY 7
      • 09:00 Design & Code implementation: EXX and KLI 1h30'
        Speakers: Stefano De Gironcoli (SISSA), Emine Kucukbenli (SISSA)
      • 10:30 Coffee break 30' ( )
      • 11:00 Design & Code implementation: EXX and KLI 1h30'
        Speakers: Emine Kucukbenli (SISSA), Stefano De Gironcoli (SISSA)
      • 12:30 Lunch break 1h30' ( )
      • 14:00 Design & Code implementation: EXX and KLI 1h30'
        Speakers: Stefano De Gironcoli (SISSA), Emine Kucukbenli (SISSA)
      • 15:30 Coffee break 30'
      • 16:00 Design & Code implementation: EXX and KLI 2h0'
        Speakers: Emine Kucukbenli (SISSA), Stefano De Gironcoli (SISSA)
  • Wednesday, 28 January 2015
    • 09:00 - 18:00 WEEK II - WEDNESDAY, DAY 8
      • 09:00 Design & Code implementation: EXX and KLI 1h30'
        Speakers: Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina), Javier Daniel Fuhr (Bariloche Atomic Center, Argentina)
      • 10:30 Coffee break 30' ( )
      • 11:00 Design & Code implementation: EXX and KLI 1h30'
        Speakers: Javier Daniel Fuhr (Bariloche Atomic Center, Argentina), Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina)
      • 12:30 Lunch break 1h30'
      • 14:00 Design & Code implementation: EXX and KLI 1h30'
        Speakers: Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina), Stefano De Gironcoli (SISSA)
      • 15:30 Coffee break 30'
      • 16:00 Design & Code implementation: EXX and KLI 2h0'
        Speakers: Stefano De Gironcoli (SISSA), Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina)
  • Thursday, 29 January 2015
    • 09:00 - 18:00 WEEK II - THURSDAY, DAY 9
      • 09:00 Design & Code implementation: EXX and KLI 1h30'
        Speakers: Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina), Javier Daniel Fuhr (Bariloche Atomic Center, Argentina), Ari Paavo Seitsonen (ENS Paris)
      • 10:30 Coffee break 30'
      • 11:00 Design & Code implementation: EXX and KLI 1h30'
        Speakers: Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina), Javier Daniel Fuhr (Bariloche Atomic Center, Argentina), Ari Paavo Seitsonen (ENS)
      • 12:30 Lunch break 1h30'
      • 14:00 Design & Code implementation: EXX and KLI 1h30'
        Speakers: Ari Paavo Seitsonen (ENS Paris), Javier Daniel Fuhr (Bariloche Atomic Center, Argentina), Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina)
      • 15:30 Coffee break 30'
      • 16:00 Design & Code implementation: EXX and KLI 2h0'
        Speakers: Javier Daniel Fuhr (Bariloche Atomic Center, Argentina), Ari Paavo Seitsonen (ENS Paris), Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina)
  • Friday, 30 January 2015
    • 09:00 - 18:00 WEEK II - FRIDAY, DAY 10
      • 09:00 Design & Code implementation: EXX and KLI 1h30'
        Speakers: Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina), Emine Kucukbenli (SISSA)
      • 10:30 Coffee break 30'
      • 11:00 Design & Code implementation: EXX and KLI 1h30'
        Speakers: Emine Kucukbenli (SISSA), Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina)
      • 12:30 Lunch break 1h30'
      • 14:00 Discussion on results achieved 1h30'
        Speakers: Javier David Fuhr (Bariloche Atomic Center, Argentina), Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina), Stefano De Gironcoli (SISSA)
      • 15:30 Coffee break 30' ( AGH (Lundqvist Lecture Hall) )
      • 16:00 Discussion on results achieved 2h0'
        Speakers: Stefano De Gironcoli (SISSA), Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina), Javier Daniel Fuhr (Bariloche Atomic Center, Argentina)