- May 07, 2019
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carlocamilloni authored
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MoleOrbitalHybridAnalyst authored
I verified it, I will then modified a regtest so to keep checking for this
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- Apr 01, 2019
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Mar 28, 2019
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Mar 22, 2019
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
(backported from v2.5)
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Giovanni Bussi authored
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Giovanni Bussi authored
no actual change
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- Mar 19, 2019
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
See #435
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Giovanni Bussi authored
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Gareth Tribello authored
[makedoc] (cherry picked from commit 781e5677)
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- Feb 27, 2019
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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
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- Feb 21, 2019
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Giovanni Bussi authored
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- Jan 21, 2019
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Giovanni Bussi authored
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- Jan 14, 2019
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Giovanni Bussi authored
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- Jan 11, 2019
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Giovanni authored
Plumedbot pull request
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Travis CI User authored
This commit contains changes automatically generated by plumedbot on Travis-ci.
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- Dec 19, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Dec 18, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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carlocamilloni authored
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- Dec 17, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
See #399
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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
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- Dec 13, 2018
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Giovanni Bussi authored
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- Dec 12, 2018
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Giovanni Bussi authored
cc: @valsson
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Giovanni Bussi authored
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- Dec 11, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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