road map

New releases are packaged at irregular intervals, typically every 6 months or so.

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 of the GPU 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
Refactoring of the I/O and symmetry in the phonon code, speeding up phonon calculations for large systems
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 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
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 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 June 2022