Road Map

The current stable version is v.6.8, released on July 20, 2021. New releases are packaged at irregular intervals, typically every 6 months or so. A new stable release is expected at the end of November 2021.

Since 2015 most Quantum ESPRESSO development activities are conducted in the framework of the MaX - Materials design at the exascale EU H2020 project. The following is an incomplete list of major projects related to Quantum ESPRESSO development:

  • Extension and improvement of the GPU acceleration
  • 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
  • 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; improve the support for CMake
  • 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
  • Improve pseudopotential support: verify and improve the new xml format, extend existing conversion tools to other formats, in particular to PSML
  • Improve verification tools: extend automated tests to cover more QE packages and more kinds of calculations; make it less sensitive to small numerical errors

Updated July 19, 2021