- Jun 24, 2019
-
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
required fixing some incorrect escape sequence in plumedcheck
-
Giovanni Bussi authored
closing files to avoid too many open files
-
- Jun 21, 2019
-
-
Giovanni Bussi authored
-
- May 27, 2019
-
-
Giovanni Bussi authored
- Allow Plumed objects to be explicitly finalized (can be used to make sure files are closed correctly) - Allow Plumed objects to be used in context managers
-
Giovanni Bussi authored
Solves a bug with METAD + TARGET + GRID_SPARSE See also #467
-
- May 25, 2019
-
-
Gareth Tribello authored
-
Gareth Tribello authored
-
- May 20, 2019
-
-
Giovanni Bussi authored
-
- May 14, 2019
-
-
Giovanni Bussi authored
should be not important. In particular, when invsigma was <10-12 sigma was set as equal to invsigma. Now it is set to zero, which I think is the expected behavior.
-
- May 07, 2019
-
-
MoleOrbitalHybridAnalyst authored
I verified it, I will then modified a regtest so to keep checking for this
-
- May 01, 2019
-
-
Giovanni Bussi authored
python module should always be called `plumed`, irrespectively of prefix/suffix. Notice that if installing multiple plumed versions side by side different python modules will anyway end up in different directories (`lib/program_name`).
-
- Apr 30, 2019
-
-
carlocamilloni authored
-
carlocamilloni authored
-
carlocamilloni authored
-
- Apr 24, 2019
-
-
Omar Valsson authored
-
Omar Valsson authored
-
- Apr 16, 2019
-
-
carlocamilloni authored
-
- Apr 11, 2019
-
-
Giovanni Bussi authored
-
- Apr 09, 2019
-
-
carlocamilloni authored
-
Giovanni Bussi authored
Function was very slow when variables were not present or had zero derivative
-
- Apr 05, 2019
-
-
Giovanni Bussi authored
-
Giovanni Bussi authored
Especially when printing size_t it is better to use << operator which always uses the right size.
-
- Apr 03, 2019
-
-
carlocamilloni authored
this allows parsing the plumed input file by setting the number of atoms without the need of reading a trajectory file DRIVER does plumed initialisation and then stops @all this is meant for the plumed-nest, please have a look and comment
-
- Apr 02, 2019
-
-
carlocamilloni authored
@chi2, @chi3, @chi4 and @chi5
-
- Mar 29, 2019
-
-
carlocamilloni authored
now an option to avoid clearDependecies. This allows to have in a single class actionAtomistic and actionWithArguments and actually use them together this is used in Action build on MetainferenceBase where requestAtomst(atoms, false)
-
carlocamilloni authored
-
- Mar 19, 2019
-
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
See #435
-
Giovanni Bussi authored
-
Gareth Tribello authored
[makedoc] (cherry picked from commit 781e5677)
-
- Mar 15, 2019
-
-
Gareth Tribello authored
[makedoc]
-
Gareth Tribello authored
-
- Feb 27, 2019
-
-
Giovanni Bussi authored
see 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
-
- Feb 25, 2019
-
-
Giovanni Bussi authored
I think this is more robust. If an MD code uses a negative value with a specific meaning (e.g. -1 to imply some choice) casting to unsigned will translate -1 to 4294967295, which is positive
-
Giovanni Bussi authored
This fixes #446
-
- Feb 22, 2019
-
-
Giovanni Bussi authored
Requires adding a cpp-suppress
-