IffGit has a new shared runner for building Docker images in GitLab CI. Visit https://iffgit.fz-juelich.de/examples/ci-docker-in-docker for more details.

  1. 13 May, 2016 1 commit
    • Gregor Michalicek's avatar
      Initial introduction of the loading of inp.xml by fleur · ad4ad915
      Gregor Michalicek authored
      For very simple test systems fleur can now use the inp.xml file
      as an input. Note, however, that the functionality is still
      very incomplete. Therefore, preliminary fleur has to be invoked
      with -xmlInput to make use of inp.xml.
      
      Besides the feature incompleteness it is expected that there are
      still some bugs in loading inp.xml. So far it is
      only tested for Si and Fe. For Fe a small deviation from the
      reference total energy is observed (0.03 mHtr), the magnetic
      moments are off by 0.003. The cause is yet unknown.
      ad4ad915
  2. 12 May, 2016 1 commit
  3. 11 May, 2016 2 commits
  4. 10 May, 2016 2 commits
  5. 04 May, 2016 6 commits
  6. 03 May, 2016 3 commits
    • Gregor Michalicek's avatar
      Fixed "floating invalid" error in broyden.F90 (together with Markus B.) · 83116e8b
      Gregor Michalicek authored
      In broyden.F90 sometimes the error floating invalid occured when extensive
      runtime checks were enabled. The error occurs in the line were the arrays
      sm and sm1 are subtracted from each other.
      
      The conjectured cause for this is that only a part of the arrays is really
      used. Their size is larger. The part that is not used is never initialized.
      So it may occur that subtracting the arrays from each other results in
      an invalid operation in the part of the array that is not used.
      
      We could not directly verify this conjecture. But reducing the subtraction
      to the used part seems to cure the problem. We did that and additionally
      initialized the local arrays to 0.0.
      83116e8b
    • Gregor Michalicek's avatar
      Made generation of floating energy parameters enpara file during · 8968cf74
      Gregor Michalicek authored
      starting density generation optional.
      
      Iff no enpara file was present this automatic enpara generation was
      triggered. It now only is triggered iff the command line switch
      "-genEnpara" is set. Otherwise there is a fallback to an internal main
      quantum numbers enpara file.
      8968cf74
    • Daniel Wortmann's avatar
  7. 02 May, 2016 3 commits
  8. 29 Apr, 2016 13 commits
  9. 28 Apr, 2016 9 commits