Road Map

(Updated December 13, 2016) The current stable version is v.6.0, released on October 4, 2016. Releases are packaged every 3-4 months. The next release is planned for end of January 2017.

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.

Projects waiting for developers:

  • New diagonalization algorithms with reduced communications
  • Automatic estimate of parallelization parameters
  • Refactoring of existing machinery for XC functionals, more general libxc interface
  • Interface with ASE (https://wiki.fysik.dtu.dk/ase/index.html): see ase-qe project on qe-forge.org
  • 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
  • DMFT+Wannier Functions (private project on qe-forge)

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 packaging
    • help with existing Debian packages (available in DebiChem)
    • produce binary packages in other formats: RPM, Mac OS-X, Windows (bleah!) executables
    • graphical web interface for on-line selection (with dependencies) and download of QE packages: “build-your-own-QE”
  • 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 XML-Fortran interface
    • make it possible for iotk to save large files in (portable) hdf or unicode format instead of (non-portable) binary format; or to write formatted but compressed (gzipped, bzipped…) files
  • Improve interfacing with scripting (or even non-scripting) languages
    • write a QE library that is easily callable from python or other languages
  • Improve pseudopotential format
    • design a better format for pseudopotentials, based on a well-structured and self-documented 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