QE Open Invitation to Contribute


All users and developers are warmly encouraged to share their own developments and add-ons with the QE community at large. Those of you who would, but do not know how or fear that this would take too long, please read the rest of this post.

Dear All,

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that a more common reason is that these features have been implemented, often with some significant effort, in an outdated QE version: porting them to the current version would require a considerable effort. This, however, forces the potentially contributing group to use an outdated QE version, thus preventing them from benefiting from new features and bug fixes.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