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Description

Material

Workshop on Computer Programming and Advanced Tools for Scientific Research Work & Quantum ESPRESSO Developer Training | (smr 2503)
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  • Monday, 11 March 2013
    • 08:30 - 10:00 Registration and Administrative formalities
      • 08:30 Registration and Administrative formalities 1h30'
    • 10:00 - 10:30 Workshop Overview
      • 10:00 Workshop Overview 30'
        Speaker: I. Girotto
        Material: Presentation
    • 10:30 - 11:00 Coffee break
      • 10:30 Coffee break 30'
    • 11:00 - 11:45 Software Development Basics
      • 11:00 Software Development Basics 45'
        Speaker: A. Kohlmeyer
        Material: Presentation
    • 11:45 - 12:30 Python: Concepts and Design
      • 11:45 Python: Concepts and Design 45'
        Speaker: D. Grellscheid
        Material: Presentation
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 16:00 Hands-on: Python, the Hard Way
      • 14:00 Hands-on: Python, the Hard Way 2h0'
        Speaker: D. Grellscheid & S. Brown
    • 16:00 - 16:30 Coffee break
      • 16:00 Coffee break 30'
    • 16:30 - 19:00 Hands-on: Python, the Hard Way
      • 16:30 Hands-on: Python, the Hard Way 2h30'
        Speaker: D. Grellscheid & S. Brown
    • 19:00 - 20:00 Dinner break
      • 19:00 Dinner break 1h0'
    • 20:00 - 20:45 Informal discussion session
      • 20:00 Informal discussion session 45'
  • Tuesday, 12 March 2013
    • 08:45 - 09:00 Day 1 Recap
      • 08:45 Day 1 Recap 15'
    • 09:00 - 10:30 Concepts of Object Oriented Programming
      • 09:00 Concepts of Object Oriented Programming 1h30'
        Speaker: A. Kohlmeyer
        Material: Presentation
    • 10:30 - 11:00 Coffee break
      • 10:30 Coffee break 30'
    • 11:00 - 11:30 The Numpy and Scipy Python Modules
      • 11:00 The Numpy and Scipy Python Modules 30'
        Speaker: S. Brown
        Material: Presentation
    • 11:30 - 12:30 Object Oriented Programming in Python
      • 11:30 Object Oriented Programming in Python 1h0'
        Speaker: D. Grellscheid
        Material: Presentation
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 16:00 Hands-on: OO Python Programming Examples
      • 14:00 Hands-on: OO Python Programming Examples 2h0'
        Speaker: A. Kohlmeyer
    • 16:00 - 16:30 Coffee break
      • 16:00 Coffee break 30'
    • 16:30 - 19:00 Hands-on: Using Numpy/Scipy in Python (performance vs. Self-written Matrix class)
      • 16:30 Hands-on: Using Numpy/Scipy in Python (performance vs. Self-written Matrix class) 2h30'
        Speaker: S. Brown
    • 19:00 - 22:00 Dinner Reception
      Location: Adriatico Guest House Cafeteria
      • 19:00 Dinner Reception 3h0'
  • Wednesday, 13 March 2013
    • 08:45 - 09:00 Day 2 Recap
      • 08:45 Day 2 Recap 15'
    • 09:00 - 10:30 Programming in C: Basic Syntax and Compilation
      • 09:00 Programming in C: Basic Syntax and Compilation 1h30'
        Speaker: S. Brown
        Material: Presentation
    • 10:30 - 11:00 Coffee break
      • 10:30 Coffee break 30'
    • 11:00 - 12:30 Linking with static and shared libraries using multiple programming languages
      • 11:00 Linking with static and shared libraries using multiple programming languages 1h30'
        Speaker: A. Kohlmeyer
        Material: Presentation
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 16:00 Hands-on: Extending Python with C code
      • 14:00 Hands-on: Extending Python with C code 2h0'
        Speaker: S. Brown
    • 16:00 - 16:30 Coffee break
      • 16:00 Coffee break 30'
    • 16:30 - 19:00 Hands-on: Multi-language programming
      • 16:30 Hands-on: Multi-language programming 2h30'
        Speaker: A. Kohlmeyer
    • 19:00 - 20:00 Dinner break
      • 19:00 Dinner break 1h0'
    • 20:00 - 20:45 Informal discussion session
      • 20:00 Informal discussion session 45'
  • Thursday, 14 March 2013
    • 08:45 - 09:00 Day 3 Recap
      • 08:45 Day 3 Recap 15'
    • 09:00 - 10:30 Ways to Optimize Software
      • 09:00 Ways to Optimize Software 1h30'
        Speaker: S. Brown
        Material: Presentation
    • 10:30 - 11:00 Coffee break
      • 10:30 Coffee break 30'
    • 11:00 - 12:30 Tools for Debugging and Profiling
      • 11:00 Tools for Debugging and Profiling 1h30'
        Speaker: A. Kohlmeyer
        Material: Presentation
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 16:00 Hands-on: Introduction to OpenMP and threaded libraries
      • 14:00 Hands-on: Introduction to OpenMP and threaded libraries 2h0'
        Speaker: I. Girotto
        Material: Presentation
    • 16:00 - 16:30 Coffee break
      • 16:00 Coffee break 30'
    • 16:30 - 19:00 Hands-on: Debugging and Profiling
      • 16:30 Hands-on: Debugging and Profiling 2h30'
        Speaker: A. Kohlmeyer
    • 19:00 - 20:00 Dinner break
      • 19:00 Dinner break 1h0'
    • 20:00 - 20:45 Informal discussion session
      • 20:00 Informal discussion session 45'
  • Friday, 15 March 2013
    • 08:45 - 09:00 Day 4 Recap
      • 08:45 Day 4 Recap 15'
    • 09:00 - 10:30 Modern Computer Architectures
      • 09:00 Modern Computer Architectures 1h30'
        Speaker: A. Kohlmeyer
        Material: Presentation
    • 10:30 - 11:00 Coffee break
      • 10:30 Coffee break 30'
    • 11:00 - 12:30 Writing Helpful Documentation for Users and Developers
      • 11:00 Writing Helpful Documentation for Users and Developers 1h30'
        Speaker: D. Grellscheid
        Material: Presentation
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 16:00 Hands-on: Memory Hierarchy and Optimization
      • 14:00 Hands-on: Memory Hierarchy and Optimization 2h0'
        Speaker: I. Girotto
        Material: Presentation
    • 16:00 - 16:30 Coffee break
      • 16:00 Coffee break 30'
    • 16:30 - 19:00 Hands-on: Floating-point Math and Accuracy
      • 16:30 Hands-on: Floating-point Math and Accuracy 2h30'
        Speaker: A. Kohlmeyer
        Material: Presentation
    • 19:00 - 20:00 Dinner break
      • 19:00 Dinner break 1h0'
    • 20:00 - 20:45 Informal discussion session
      • 20:00 Informal discussion session 45'
  • Saturday, 16 March 2013
    • 08:45 - 09:00 Day 5 Recap
      • 08:45 Day 5 Recap 15'
    • 09:00 - 10:30 Introduction to OpenCL
      • 09:00 Introduction to OpenCL 1h30'
        Speaker: I. Girotto
        Material: Presentation
    • 10:30 - 11:00 Coffee break
      • 10:30 Coffee break 30'
    • 11:00 - 12:30 Hands-on: OpenCL Programming on CPUs and GPUs
      • 11:00 Hands-on: OpenCL Programming on CPUs and GPUs 1h30'
        Speaker: A. Kohlmeyer & I. Girotto
        Material: Presentation
  • Monday, 18 March 2013
    • 08:30 - 09:00 Week 1 Recap
      • 08:30 Week 1 Recap 30'
    • 09:00 - 10:00 Modern Source Code Management
      • 09:00 Modern Source Code Management 1h0'
        Speaker: D. Grellscheid
        Material: Presentation
    • 10:00 - 10:30 Introduction to Programming Projects
      • 10:00 Introduction to Programming Projects 30'
        Speaker: S. Brown, I. Girotto, D. Grellscheid, A. Kohlmeyer
    • 10:30 - 11:00 Coffee break
      • 10:30 Coffee break 30'
    • 11:00 - 12:30 Hands-on: Introduction to git, Set up Project repositories
      • 11:00 Hands-on: Introduction to git, Set up Project repositories 1h30'
        Speaker: A. Kohlmeyer
        Material: Presentation
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 16:00 Hands-on: Work on Projects
      • 14:00 Hands-on: Work on Projects 2h0'
    • 16:00 - 16:30 Coffee break
      • 16:00 Coffee break 30'
    • 16:30 - 19:00 Hands-on: Work on Projects
      • 16:30 Hands-on: Work on Projects 2h30'
    • 19:00 - 20:00 Dinner break
      • 19:00 Dinner break 1h0'
    • 20:00 - 20:45 Informal discussion session
      • 20:00 Informal discussion session 45'
  • Tuesday, 19 March 2013
    • 08:45 - 09:00 Day 7 Recap
      • 08:45 Day 7 Recap 15'
    • 09:00 - 10:30 Unit and Regression Testing
      • 09:00 Unit and Regression Testing 1h30'
        Speaker: A. Kohlmeyer & R. Houlihan
        Material: Presentation
    • 10:30 - 11:00 Coffee break
      • 10:30 Coffee break 30'
    • 11:00 - 12:30 Effective File I/O
      • 11:00 Effective File I/O 1h30'
        Speaker: J. Biddiscombe
        Material: Presentation
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 16:00 Hands-on: Work on Projects
      • 14:00 Hands-on: Work on Projects 2h0'
    • 16:00 - 16:30 Coffee break
      • 16:00 Coffee break 30'
    • 16:30 - 19:00 Hands-on: Work on Projects
      • 16:30 Hands-on: Work on Projects 2h30'
    • 19:00 - 20:00 Dinner break
      • 19:00 Dinner break 1h0'
    • 20:00 - 20:45 Informal discussion session
      • 20:00 Informal discussion session 45'
  • Wednesday, 20 March 2013
    • 08:45 - 09:00 Day 8 Recap
      • 08:45 Day 8 Recap 15'
    • 09:00 - 10:30 Best Practices by Example
      • 09:00 Best Practices by Example 1h30'
        Speaker: A. Kohlmeyer
        Material: Presentation
    • 10:30 - 11:00 Coffee break
      • 10:30 Coffee break 30'
    • 11:00 - 12:30 Project and Release Management
      • 11:00 Project and Release Management 1h30'
        Speaker: P. Giannozzi - A. Kohlmeyer - D. Grellschied
        Material: Presentation
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 16:00 Hands-on: Work on Projects
      • 14:00 Hands-on: Work on Projects 2h0'
    • 16:00 - 16:30 Coffee break
      • 16:00 Coffee break 30'
    • 16:30 - 19:00 Hands-on: Work on Projects
      • 16:30 Hands-on: Work on Projects 2h30'
    • 19:00 - 20:00 Dinner break
      • 19:00 Dinner break 1h0'
    • 20:00 - 20:45 Informal discussion session
      • 20:00 Informal discussion session 45'
  • Thursday, 21 March 2013
    • 08:45 - 09:00 Day 9 Recap
      • 08:45 Day 9 Recap 15'
    • 09:00 - 10:00 Challenges of “Big Data”: Data handling at CERN
      • 09:00 Challenges of “Big Data”: Data handling at CERN 1h0'
        Speaker: D. Grellscheid
        Material: Presentation
    • 10:00 - 10:30 Panel Discussion on Licensing
      • 10:00 Panel Discussion on Licensing 30'
        Speaker: S. Brown - D. Grellscheid
    • 10:30 - 11:00 Coffee break
      • 10:30 Coffee break 30'
    • 11:00 - 12:30 A guide to saving lives with computers
      • 11:00 A guide to saving lives with computers 1h30'
        Speaker: S. Brown
        Material: Presentation
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 16:00 Hands-on: Work on Projects
      • 14:00 Hands-on: Work on Projects 2h0'
    • 16:00 - 16:30 Coffee break
      • 16:00 Coffee break 30'
    • 16:30 - 19:00 Hands-on: Work on Projects
      • 16:30 Hands-on: Work on Projects 2h30'
    • 19:00 - 20:00 Dinner break
      • 19:00 Dinner break 1h0'
    • 20:00 - 20:45 Informal discussion session
      • 20:00 Informal discussion session 45'
  • Friday, 22 March 2013
    • 08:45 - 09:00 Day 10 Recap
      • 08:45 Day 10 Recap 15'
    • 09:00 - 09:30 Director perspective
      • 09:00 Director perspective 30'
        Speaker: I. Girotto - A. Kohlmeyer - D. Grellscheid - S. Brown
    • 09:30 - 10:30 Programming Project Presentations
      • 09:30 Programming Project Presentations 1h0'
        Speaker: I. Girotto - A. Kohlmeyer - D. Grellscheid - S. Brown
        Material: Presentations
    • 10:30 - 11:00 Coffee break
      • 10:30 Coffee break 30'
    • 11:00 - 12:30 Programming Project Presentations, Handing out of Certificates
      • 11:00 Programming Project Presentations, Handing out of Certificates 1h30'
        Speaker: I. Girotto - A. Kohlmeyer - D. Grellscheid - S. Brown
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 16:00 Informal discussion session
      • 14:00 Informal discussion session 2h0'
  • Saturday, 23 March 2013
    • 09:00 - 12:00 LAMMPS Workshop
      • 09:00 LAMMPS Workshop 3h0'
    • 12:00 - 14:00 Lunch break
      • 12:00 Lunch break 2h0'
    • 14:00 - 17:00 LAMMPS Workshop
      • 14:00 LAMMPS Workshop 3h0'
  • Monday, 25 March 2013
    • 08:30 - 09:00 Registration
      • 08:30 Registration 30'
    • 09:00 - 09:45 Introduction to the QE Package
      • 09:00 Introduction to the QE Package 45'
        Speaker: P. Giannozzi
    • 09:45 - 10:30 QE Package Building: Make & Configure
      • 09:45 QE Package Building: Make & Configure 45'
        Speaker: P. Giannozzi
        Material: Presentation
    • 10:30 - 11:00 Coffee break
      • 10:30 Coffee break 30'
    • 11:00 - 11:45 Software Framework, Modules and Parallel Layers
      • 11:00 Software Framework, Modules and Parallel Layers 45'
        Speaker: S. De Gironcoli
        Material: Presentation
    • 11:45 - 12:30 Introduction to the main packages: Pwscf code structure, Phonon and CP. Overview of the Atomic Units
      • 11:45 Introduction to the main packages: Pwscf code structure, Phonon and CP. Overview of the Atomic Units 45'
        Speaker: S. De Gironcoli
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 16:00 Hands-on 1: Introduction to Practical Sections. Basic Post-Processing in Quantum ESPRESSO.
      • 14:00 Hands-on 1: Introduction to Practical Sections. Basic Post-Processing in Quantum ESPRESSO. 2h0'
        Speaker: P. Umari
        Material: Presentation
    • 16:00 - 16:30 Coffee break
      • 16:00 Coffee break 30'
    • 16:30 - 18:00 Hands-on 2: Introduction to Practical Sections. Basic Post-Processing in Quantum ESPRESSO.
      • 16:30 Hands-on 2: Introduction to Practical Sections. Basic Post-Processing in Quantum ESPRESSO. 1h30'
        Speaker: P. Umari
  • Tuesday, 26 March 2013
    • 09:00 - 10:30 PAW and Ultra-Soft Pseudopotentials
      • 09:00 PAW and Ultra-Soft Pseudopotentials 1h30'
        Speaker: S. De Gironcoli
        Material: Presentation
    • 10:30 - 11:00 Coffee break
      • 10:30 Coffee break 30'
    • 11:00 - 12:30 Description of the main trunks of the QE package: Projectors, Charge Density & Occupation of Kohn-Sham states
      • 11:00 Description of the main trunks of the QE package: Projectors, Charge Density & Occupation of Kohn-Sham states 1h30'
        Speaker: S. De Gironcoli
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 16:00 Hands-on 1: Ultra-Soft Pseudopotential
      • 14:00 Hands-on 1: Ultra-Soft Pseudopotential 2h0'
        Speaker: P. Umari
        Material: Presentation
    • 16:00 - 16:30 Coffee break
      • 16:00 Coffee break 30'
    • 16:30 - 18:00 Hands-on 2: Ultra-Soft Pseudopotential
      • 16:30 Hands-on 2: Ultra-Soft Pseudopotential 1h30'
        Speaker: P. Umari
  • Wednesday, 27 March 2013
    • 09:00 - 10:30 QE-forge: Best-Practise and Methodology
      • 09:00 QE-forge: Best-Practise and Methodology 1h30'
        Speaker: P. Giannozzi
        Material: Presentation
    • 10:30 - 11:00 Coffee break
      • 10:30 Coffee break 30'
    • 11:00 - 12:30 Hamiltonian Matrix and Calculation of Potential
      • 11:00 Hamiltonian Matrix and Calculation of Potential 1h30'
        Speaker: S. De Gironcoli
        Material: Presentation
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 16:00 Hands-on: Hamiltonian Matrix application – the h_psi function
      • 14:00 Hands-on: Hamiltonian Matrix application – the h_psi function 2h0'
        Speaker: P. Umari
        Material: Lab Solutions
    • 16:00 - 16:30 Coffee break
      • 16:00 Coffee break 30'
    • 16:30 - 18:00 Hands-on: Hamiltonian Matrix application – the h_psi function
      • 16:30 Hands-on: Hamiltonian Matrix application – the h_psi function 1h30'
        Speaker: P. Umari
  • Thursday, 28 March 2013
    • 09:00 - 10:30 LDA+U Implementation and Atomic Wavefunctions
      • 09:00 LDA+U Implementation and Atomic Wavefunctions 1h30'
        Speaker: E. Kucukbenli
        Material: Presentation
    • 10:30 - 11:00 Coffee break
      • 10:30 Coffee break 30'
    • 11:00 - 12:30 Large Scale Parallelism: the Car-Parrinello code
      • 11:00 Large Scale Parallelism: the Car-Parrinello code 1h30'
        Speaker: C. Cavazzoni
        Material: Presentation
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 16:00 The Phonon Package
      • 14:00 The Phonon Package 2h0'
        Speaker: A. Dal Corso
        Material: Presentation
    • 16:00 - 16:30 Coffee break
      • 16:00 Coffee break 30'
    • 16:30 - 18:00 The QE-GPU Package
      • 16:30 The QE-GPU Package 1h30'
        Speaker: I. Girotto
        Material: Presentation
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