1. 19 Jun, 2017 2 commits
  2. 14 Jun, 2017 4 commits
  3. 13 Jun, 2017 3 commits
  4. 12 Jun, 2017 5 commits
  5. 09 Jun, 2017 8 commits
  6. 08 Jun, 2017 2 commits
  7. 07 Jun, 2017 6 commits
  8. 02 Jun, 2017 3 commits
  9. 01 Jun, 2017 5 commits
  10. 31 May, 2017 2 commits
    • Gregor Michalicek's avatar
      Fix ptsym error occuring for weird setups and old inp file · b29538e7
      Gregor Michalicek authored
      Some setups require the search for a common position factor for the
      first two atom coordinates, otherwise symmetry may not be fulfilled
      For certain atom groups. I fixed this for the old inp file by
      adapting old code (probably from Christoph) to the new fleur.
      
      However, I suggest using the inp.xml input file. Here the position
      factor scheme is more flexible as an own factor is determined for each
      coordinate.
      b29538e7
    • Gregor Michalicek's avatar
      Replaced Intel compiler option -parallel with -mt_mpi · a3323a4d
      Gregor Michalicek authored
      The option -parallel has unwanted side effects on some systems as it
      enables optimizations that produce wrong results on such systems.
      a3323a4d