The current stable version is v.5.0.2 plus patches, also available from the download site. This is the last stable version of the 5.0 series. The next 5.1 version will be released later this year.

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.

• Redesign of XML-based I/O: see the xml forum on qe-forge.org
• Hybrid functionals with US-PP and PAW (Lorenzo Paulatto)
• Improved parallelization for linear response codes: PRACE project by ICHEC and UNINETT Sigma, with CINECA support (Ivan Girotto, Fabio Affinito, Michael Lysaght)
• Porting PHonon to GPU (Michael Lysaght, Filippo Spiga)
• Hybrid functionals in CP with Wannier functions (Car group in Princeton, Paolo Giannozzi)
• External interfaces with genetic/evolutionary algorithm:
  • with XtalOpt (released: http://xtalopt.openmolecules.net/wiki/index.fcgi/)
  • with Ames code (working interface with 4.1.2 exists)
  • with USPEX (released: http://han.ess.sunysb.edu/~USPEX/)
• Interface with MOKA builder by Riccardo Sabatini
• Generalization of third-order response to calculation of C(-q1,-q2,q1+q2) (Lorenzo Paulatto )
• Electrostatics with periodic image corrections (Ismaila Dabo)
• Solvent and electrochemical models (Oliviero Andreussi, Ismaila Dabo, Nicola Marzari)
• High-throughput (Boris Kozinsky, Giovanni Pizzi, Andrea Cepellotti,Marco Fornari, Nicola Marzari)
• Non-Koopmans self-interaction correction (PRB 82, 2010) (Giovanni Borghi, Linh Nguyen, Nicola Marzari)
• Phonons with LDA+U (Stefano de Gironcoli)
• Interface with ASE (https://wiki.fysik.dtu.dk/ase/index.html) (Luca Tornatore)
• Re-organization of relax, md, vc-relax and vc-md in PWscf (Layla Martin-Samos)
• Implementation of circular dichroism (XMCD) (Uwe Gerstmann, Matteo Calandra, Francesco Mauri)
• DFT+U+V (Emine Kucukbenli)
• Interface with libxc: a working version exists, available upon request from the authors (Eric Germaneau)

Projects waiting for developers:

• More robust self-consistency algorithm
• Speeding up phonon calculations for large systems
• QM-MM interface with LAMMPS (working version exists)
• DMFT+Wannier Functions (private project on qe-forge)
• Update QHA and PlotPhon
• Include Wyckoff positions parser (http://qe-forge.org/gf/project/wpp) into QE

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 robustness of QE with respect to compiler weirdness
  • examine problems leading to miscompilation of the various QE packages (especially iotk), find workarounds, or find the origin of the problem in open-source compilers like gfortran
• 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