Road Map

The current stable version is v.6.5, released on December 9, 2019. New releases are packaged at irregular intervals, typically every 6 months or so. A new stable release is approaching.

Since 2015 mostQuantum ESPRESSOdevelopment activities are conducted in the framework of theMaX - Materials design at the exascaleEU H2020 project. The following is an incomplete list of major projects related toQuantum ESPRESSOdevelopment:

  • Extension of theGPU porting, unification of GPU and CPU codes
  • New diagonalization algorithms with reduced communications (less and smaller subspace diagonalizations) and improved robustness
  • Replace "task groups" in FFT with OpenMP
  • Improve and complete the current "band" parallelization
  • Provide an automatic estimate of best parallelization parameters
  • Library of pseudopotential computations, usable by all plane-wave based codes
  • More robust self-consistency or global minimization algorithm;joint optimization of density and atomic positions
  • Refactoring of codes for linear-response calculations
  • New code for magnetic linear response
  • Refactoring of the I/O and symmetry in the phonon code, speeding up phonon calculations for large systems
  • Refactoring of DFT+U(+V) code; electron-phonon coefficients with DFT+U
  • Refactoring of the exact-exchange code; improve and extend SCDM implementation.

Things you can do to help QE

The following hints may also become the starting point of simple projects, suitable also for students without a materials science background:

  • Improve performances: analyse performances of FFTs and linear algebra operations on some relevant architectures (especially GPU's), locate and remove bottlenecks; analyze OpenMP parallelization and improve it
  • Improve build mechanism: update the current "configure" script, removing obsolete stuff and adding new and more interesting cases; complete and improve support forCMake
  • Improve packaging: help with existing Debian packages (available in DebiChem), produce binary packages in other formats: RPM, Mac OS-X, Windows executables
  • Improve interfacing with scripting languages(or even non-scripting languages): write a QE library that is easily callable from python or other languages
  • Complete removal of iotk: replace the files still written and read with iotk with simpler files (text or yaml), or just replace iotk with FoX
  • Improve pseudopotential support: verify and improve thenew xml format, extend existing conversion tools to other formats, in particular toPSML
  • Improve verification tools:自动化测试扩展到覆盖更多的量化宽松政策包and more kinds of calculations; make it less sensitive to small numerical errors

Updated April 21, 2020