1. 04 May, 2017 2 commits
  2. 03 May, 2017 1 commit
  3. 28 Apr, 2017 1 commit
  4. 26 Apr, 2017 1 commit
    • Gregor Michalicek's avatar
      Introduced "-old" mode in inpgen · 28d607fd
      Gregor Michalicek authored
      With -old mode only the old inp file is generated.
      Without -old mode only the new inp.xml file is generated.
      
      Also added some checks and errors if there already is an input file present.
      28d607fd
  5. 13 Apr, 2017 1 commit
    • Gregor Michalicek's avatar
      Removed inconsistent usage of scale in inpgen/setab.f · 943d8fc3
      Gregor Michalicek authored
      In setab.f There was a problem that for some use cases "scale" had to
      be index in a certain way while in others in a different way. I removed
      these different cases by directly multiplying the elements of the lattice
      vectors a1, a2, a3 in inpgen/lattice2.f with the a, b, c parameters. For
      the cases when inpgen/lattice2.f is used the scale vector now is 1.0
      after the routine.
      943d8fc3
  6. 20 Mar, 2017 1 commit
  7. 13 Feb, 2017 1 commit
  8. 19 Jan, 2017 1 commit
  9. 17 Jan, 2017 3 commits
  10. 14 Dec, 2016 1 commit
    • Gregor Michalicek's avatar
      Changed output slightly to correct output conversion errors · c30964a1
      Gregor Michalicek authored
      At some places input files for the input file generator lead
      to "output conversion errors" in the debug version of inpgen, i.e.,
      instead of numbers something like *** was written out. This happened
      if the input contained too many atoms or the unit cell was too
      long in one of the dimensions. I added a few digits to the output
      at the respective places to overcome this problem.
      c30964a1
  11. 07 Dec, 2016 1 commit
  12. 25 Nov, 2016 1 commit
  13. 14 Nov, 2016 1 commit
  14. 24 Oct, 2016 1 commit
  15. 21 Oct, 2016 1 commit
  16. 19 Oct, 2016 1 commit
  17. 06 Oct, 2016 2 commits
  18. 05 Oct, 2016 1 commit
  19. 30 Sep, 2016 2 commits
  20. 29 Sep, 2016 1 commit
    • Gregor Michalicek's avatar
      Increased efficiency of spg_gen · e0da273a
      Gregor Michalicek authored
      spg_gen became a limiting code part for large unit cells as
      parts of it scaled with the number_of_atoms^4. I rewrote
      certain parts of it in a more efficient way. Better scaling
      now.
      
      I hope I didn't damage anything.
      e0da273a
  21. 26 Sep, 2016 1 commit
  22. 22 Sep, 2016 1 commit
  23. 06 Sep, 2016 1 commit
  24. 30 Aug, 2016 1 commit
  25. 17 Aug, 2016 1 commit
  26. 28 Jul, 2016 1 commit
  27. 27 Jul, 2016 1 commit
  28. 04 Jul, 2016 3 commits
  29. 30 Jun, 2016 1 commit
  30. 29 Jun, 2016 1 commit
  31. 23 Jun, 2016 2 commits
  32. 22 Jun, 2016 1 commit