Videoconference meeting spring 2016

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Meeting URL:

Topics to discuss

  1. Status of current developers and development projects.
  2. Status of support for non-orthogonal cells.
  3. Dump of g95 and old compilers.
  4. C++ support?
  5. Migration to new domain.
  6. Follow up on move to hg/git.
  7. Benasque meeting.
  8. Module renaming.
  9. Integration into SPACK


Present: Ask, David, Fernando, Hannes, Jose Rui, Matthieu, Micael, Nicole, Umberto, Xavier

Meeting Minutes

  • Status of current developers and development projects
    • Xavier: Solids part + time propagation. Tkatchenko-Scheffler vdW: Etot ok, but forces not yet working.
    • David: Non linear optics. Excited state forces: cleaning and optimization and beyond Tamm Damcoff + ASE support.
    • Micael: Libxc work. Merging QED+DFT code from Hamburg into trunk.
    • Ask: Interface to libpwxc (FFT issues) van der Waals directly from within Octopus (DF1 and DF2 and CX?). Nomad project for parser (end of 2016) to upload all outputs of calculations (with Carlos). ASE interface for octopus inside ASE: NEB or vibrational analysis in scripted mode.
    • Fernando: some on local multipoles tool.
    • Umberto: Photoemission on solids. New method to calculate photoemission. NB: Current term has been changed by Xavier - possible errors in TD solids.
    • Hannes: Interface with wannier90. Compare to what David already has implemented. Floquet analysis. EXX implementation: test whether it is useful (only gamma point so far).
    • Jose Rui: Convergence problems with KED functionals in frozen code.
    • Nicole: KS inversion. Density matrix: dependency on initial guess for the orbitals.
  • Varia:
    • Question from Nicole: phd student on transport - open boundaries removed, so any plan to re-include transport calculations. Old implementation was not scalable.

is tddft necessary for steady state? transients?

    • Question from Ask: add more information to the info file? No problem in principle.
    • Question from David: issue in compiling Octopus with NFFT support. Umberto: NFFT could be discarded later unless non equispaced grid is needed.
  • Status of support for non-orthogonal cells.
    • All implemented but still not working
    • Umberto and Hannes: working on it, 1 bug found.
    • NL part of psp is problem.
    • Make wiki page with current issues, bugs and symptoms of errors.
    • simulationbox has a bug.
    • Question from David: stress and (td) metric, also being worked on by Umberto and Hannes
  • Dump of g95 and old compilers.
    • All agree to remove it despite usefulness for debugging.
    • Present test farm: gcc ifor portland
    • Proposed:
      • NAG compiler (trial licence first). David will contact NAG.
      • pathscale is only nightly build of compiler for free - not very user friendly.
      • CLANG addition for C.
      • Add mac to test farm. Fernando has a cluster to put in the test suite. With Macports.
      • (minor) add bsd versions of utilities etc...
  • C++ support?
    • Xavier will develop new stuff in C++ for other projects which could share libs and code.
    • Some problems with build system.
    • Should be only adding libc++ to LIBS. Not link against libc++ for octopus - just use as libs with fortran API.
    • Xavier will try and see if it is easy.
  • Migration to new domain.
    • is bought by Xavier.
    • Need to config forwarding and redirect in Apache, virtual domains.
    • Xavier does DNS part. Fernando will do the Apache part.
  • Follow up on move to hg/git.
    • General consensus (also QED code is there in git)
    • github vs gitlab (more maintenance but more control on tickets, not commercial).
    • Micael will prepare proposal for migration and workflow possibilities.
  • Benasque meeting.
    • Present: Micael, David, Xavier (probably), Fernando, Umberto, Ask, Alberto.
    • Xavier will take care of organizing devel meeting.
  • Module renaming.
    • Tie in naming conventions - Nicole has voted for _oct_m.
    • New convention: modulename_oct_m
  • Integration into SPACK
    • Like pip and macports: "spack install octopus"
    • Cluster/HPC tools to download and compile libraries.
    • Also integrated with "module".
    • Can handle different compilers and options in parallel.
    • Xavier will start and coordinate with Micael
    • Other option: give specific infos for certain machines
    • Clean wiki page with install instructions and update it with EU machines.