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  16. Feb 27, 2019
    • Giovanni Bussi's avatar
      Removed duplicates keywords · 8ed9697a
      Giovanni Bussi authored
      Can be found with the following python snippet
      
      import re
      plumedDictionary={}
      with open("/opt/local/lib/plumed/vim/syntax/plumed.vim") as fin:
          for line in fin:
              if re.match("^let b:plumedDictionary\[.*$",line):
                  line=re.sub("^let b:","",line)
                  exec(line,{'__builtins__': None},{'plumedDictionary':plumedDictionary})
      for key in plumedDictionary.keys():
          diction={}
          for opt in plumedDictionary[key]:
              if(opt['word'] in diction):
                  print(key,opt['word'])
              diction[opt['word']]=1
      8ed9697a
  17. Jan 14, 2019
  18. Jan 11, 2019
  19. Dec 17, 2018
    • fiskissimo's avatar
      Fix: Segmentation fault whenever more than 2 CVs are used for METAD with REWEIGHTING_NGRID #328 · 4f709055
      fiskissimo authored
      I tried to interpret and fix the code and for me it works nicely with 1 to 3 CVs.
      Here a brief description: the index i spans through the whole reweghting-grid (according to the mpi rank in case of mpi).
      rewf_grid_ contains the size on each dimension of the reweghting-grid. t_index is the array containing the coordinates of i in each dimension of the grid. The indexes had to be changed from i to j in line 1967, which indeed spans correctly the dimensions of the grid. In 1968 in order to get the correct index, we need to subtract the former index (ncv-2 -- instead of "ncv-1" which is yet not assigned -- from what is left of kk).
      
      I didn't attempt any further test.
      
      Please let me know if I had misinterpreted the code.
      
      Fixes #399
      4f709055
  20. Dec 13, 2018
  21. Dec 12, 2018
  22. Dec 11, 2018
    • Giovanni Bussi's avatar
      Same as 04cae903 · d9508a8f
      Giovanni Bussi authored
      d9508a8f
    • Giovanni Bussi's avatar
      Fixed memory leak · 04cae903
      Giovanni Bussi authored
      cc: @carlocamilloni
      04cae903
    • Giovanni Bussi's avatar
      Fix #421 · 02d6d5a8
      Giovanni Bussi authored
      Notice that I had to change to interface of a couple of functions
      ActionSet:getLabelList() and getLabelVector()
      adding a template parameter.
      Should be harmless since these functions were used in a few places only.
      02d6d5a8
  23. Dec 08, 2018
  24. Dec 07, 2018
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