Workshop on Computer Programming and Advanced Tools for Scientific Research Work & Quantum ESPRESSO Developer Training, ICTP Trieste, 11-28 March

(more events are planned, stay tuned)

9h00-9h15 Welcome
9h15-10h00 The Quantum ESPRESSO project and foundation (S. Baroni) (slides)
10h15-10h30 Overview of last year’s progresses (P. Giannozzi) (slides)
10h30-11h00 Collaborative development: how to efficiently use svn (L. Martin-Samos) (slides)
11h00-11h15 Coffee break
11h15-12h00 HPC and PRACE (F. Affinito, C. Cavazzoni, L. Martin-Samos, P. Giannozzi)
12h00-12h30 Quantum ESPRESSO on heterogeneous systems (F. Spiga) (slides)

12h30-14h00 Lunch break

14h00-14h45 ASE: Atomistic Simulation Environment (T. Olsen) (slides)
14h45-15h15 Quantum ESPRESSO interface for ASE (L. Tornatore) (slides)
15h15-15h30 Coffee break
15h30-16h00 Validation and verification: all-electron (M. Monni and E. Kucukbenli) (slides)
16h00-16h30 Spin-orbit related spectroscopy (U. Gerstmann) (slides)
16h30 – Discussion and plans for the future

Quantum ESPRESSO (QE) is a very successful initiative thanks to the effort and contribution of you, as developers and users, which we gratefully acknowledge. Our community and software, in the spirit of open source, has grown outside the borders of its initial creation. We are excited by the news of several independent developments, analysis tools and new features that have been developed in excellent research groups scattered around the globe.

However, we have come to realize that some of these developments, although they would be of great value to the community, have not found their way into the current distribution of QE package, and therefore do not get their deserved visibility and recognition.

One reason for this may be the legitimate interest of a group to keep these developments private. We believe, however, that a more common reason is that these features have been implemented, often with some significant effort, in an outdated QE version: porting them to the current version would require a considerable effort. This, however, forces the potentially contributing group to use an outdated QE version, thus preventing them from benefiting from new features and bug fixes. We believe this is a problem that needs to be addressed.

Of course, there is no easy solution but we would like to start exploring some possible options. As a first practical action, we would like to compile an inventory of independent developments, in the form of features/analysis tools/developments, implemented in some version of QE, that would be happily shared if the “porting issue” could be solved.

The main purpose of this message is therefore to invite all potentially interested contributors to send a statement of their possible contribution to the address q-e-developers@qe-forge.org.

Everybody willing to be involved (or to be kept updated) in this process is welcome to subscribe to the q-e-developers mailing list (http://www.qe-forge.org/mailman/listinfo/q-e-developers, see also CONTACTS section of www.quantum-espresso.org).

Best regards,

Stefano de Gironcoli, Paolo Giannozzi, Layla MartinSamos, Emine Kucukbenli, and Stefano Baroni

Joint ICTP-TWAS Caribbean School on Electronic Structure Fundamentals and Methodologies (an Ab-initio Perspective) Cartagena, Colombia, August 27 – September 21

Library RED ROOM

10:00 – 10:15 Wellcome
10:15 – 10:30 Introduction, past and current activity (P. Giannozzi, L. Martin-Samos)
10:30 – 11:00 GPU implementation (F. Spiga)
11:00 – 11:30 Solvent models (O. Andreussi)
11:30 – 11:45 break
11:45 – 12:15 QMMM (C. Ma)
12:15 – 12: 45 EPW (H. Fisher)

LUNCH

14:30 – 15:00 All electron calculations (M. Monni)
15:00 – 15:30 Cineca’s new BG Q and future developements within PRACE actions (C. Cavazzoni)
15:30 – 16:00 new developements inside TDDFPT (S. Binnie)
16:00 – 16:15 break
16:15 – 16:45 new developements inside GWL (P. Umari)
16:45 – 17h15 future developments & prospects (S. Baroni)