1. 21 Jun, 2016 2 commits
  2. 02 Jun, 2016 1 commit
  3. 19 May, 2016 1 commit
  4. 17 May, 2016 1 commit
  5. 12 May, 2016 1 commit
  6. 29 Apr, 2016 2 commits
  7. 28 Apr, 2016 2 commits
    • Gregor Michalicek's avatar
      Added output of XML Schema for the input file · ec56a4d4
      Gregor Michalicek authored
      With this commit the file FleurInputSchema.xsd is created whenever
      a new inp.xml file is generated. Note that the recipe for changing
      the Schema file is found as a comment in io/xml/dropInputSchema.c.
      ec56a4d4
    • Gregor Michalicek's avatar
      Initial commit of xml input file generator. · 12c8019f
      Gregor Michalicek authored
      Besides the conventional input, the new inpgen now also generates an
      inp.xml file containing all required data to start a calculation. The
      commit also includes additional command line parameters for inpgen:
      
         "-explicit": This writes k-points, symmetry operations, and the Bravais
                      matrix explicitly into the inp.xml file.
         "-noXML":    This switches of the generation of the inp.xml file.
      12c8019f
  8. 27 Apr, 2016 1 commit
    • Gregor Michalicek's avatar
      Some preparations for the coming xml input file + bugfix for wrong... · a72e844e
      Gregor Michalicek authored
      Some preparations for the coming xml input file + bugfix for wrong determination of number of core states
      
      This commit fixes a bug that lead to a wrong number of core states in the inp file. Since this
      bugfix was already available in another fleur version that includes the coming xml input. Some
      preparations for this input are also introduced at this point.
      a72e844e
  9. 26 Apr, 2016 2 commits