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  13. 08 Dec, 2016 1 commit
  14. 30 Aug, 2016 1 commit
    • Gregor Michalicek's avatar
      Reduce the number of digits written to inp.xml to 10 · 8c5e10ba
      Gregor Michalicek authored
      For some numbers more than 10 digits were written out to inp.xml.
      But it turned out that starting with the 11th digit numerical
      noise becomes relevant so that the numbers became strange. It is
      surprising that we already have numerical noise in the 11th digit.
      I expected this to happen at digit 15 or so.
      8c5e10ba
  15. 17 Aug, 2016 1 commit
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  28. 29 Apr, 2016 1 commit
  29. 28 Apr, 2016 1 commit
    • 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