Road Map

(Updated October 23, 2017) The current stable version is v.6.2, released on October 23, 2017. Releases are packaged every 3-4 months. The next release, presumably in February 2018, will take place in the framework of the activities of the MaX Centre of Excellence.

Projects

The following is an incomplete list of major projects related to Quantum ESPRESSO development, with even more incomplete information on their status and future directions.

  • DFT-D3 (in develoment version)
  • New GPU-enabled code
  • DFT+U+V and refactoring of DFT+U codes
  • New diagonalization algorithms with reduced communications
  • Automatic estimate of parallelization parameters
  • Refactoring of existing machinery for XC functionals, more general libxc interface
  • More robust self-consistency algorithm, or joint optimization of density and atomic positions
  • Speeding up phonon calculations for large systems
  • Electron-phonon coefficients with DFT+U

Things you can do to help QE

The following list includes simple projects, mostly computational rather than physical, suitable for an internship or for summer students.

  • Improve performances: analyse performances of FFTs and linear algebra operations on some relevant architecture (e.g. the more recent intel cpus), locate and remove bottlenecks; analyze OpenMP parallelization and improve it
  • Improve packaging: help with existing Debian packages (available in DebiChem), produce binary packages in other formats: RPM, Mac OS-X, Windows (bleah!) executables
  • Improve interfacing with scripting languages (or even non-scripting languages): write a QE library that is easily callable from python or other languages
  • Improve pseudopotential format: implement the new xml format, produce conversion tools to such format for as many other formats as possible
  • Tools for verification: extend automated tests to cover more QE packages and more kinds of calculations; make it less sensitive to small numerical errors