- Jul 13, 2019
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Gareth Tribello authored
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Giovanni Bussi authored
cc: @valsson
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Giovanni Bussi authored
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- Jul 12, 2019
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Giovanni Bussi authored
cc: @gtribello
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- Jul 07, 2019
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Giovanni Bussi authored
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- Jul 02, 2019
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Gareth Tribello authored
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- Jun 24, 2019
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Giovanni Bussi authored
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Giovanni Bussi authored
The used modules were not detected correctly on travis probably due to some settings for the cd option. This was harmless since the list of used modules was not checked indeed.
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
required fixing some incorrect escape sequence in plumedcheck
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Giovanni Bussi authored
closing files to avoid too many open files
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- Jun 21, 2019
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Giovanni Bussi authored
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- May 27, 2019
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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
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Giovanni Bussi authored
Solves a bug with METAD + TARGET + GRID_SPARSE See also #467
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- May 25, 2019
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Gareth Tribello authored
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Gareth Tribello authored
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- May 20, 2019
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Giovanni Bussi authored
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- May 14, 2019
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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.
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- May 07, 2019
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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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- May 01, 2019
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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`).
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- Apr 30, 2019
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carlocamilloni authored
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carlocamilloni authored
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carlocamilloni authored
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- Apr 24, 2019
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Omar Valsson authored
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Omar Valsson authored
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- Apr 16, 2019
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carlocamilloni authored
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- Apr 11, 2019
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Giovanni Bussi authored
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- Apr 09, 2019
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carlocamilloni authored
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Giovanni Bussi authored
Function was very slow when variables were not present or had zero derivative
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- Apr 05, 2019
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Giovanni Bussi authored
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Giovanni Bussi authored
Especially when printing size_t it is better to use << operator which always uses the right size.
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- Apr 03, 2019
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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
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- Apr 02, 2019
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carlocamilloni authored
@chi2, @chi3, @chi4 and @chi5
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- Mar 29, 2019
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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)
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carlocamilloni authored
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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
See #435
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Giovanni Bussi authored
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