"patches/gromacs-5.1.0.config" did not exist on "928a2724700ae977f1b3418875b701ae4e8c08ec"
- Mar 18, 2018
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Massimiliano Bonomi authored
(cherry picked from commit ae6c8ee4)
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- Mar 12, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Nov 06, 2017
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Giovanni Bussi authored
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- Aug 31, 2017
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Giovanni Bussi authored
(should go with af0def1e)
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- Aug 30, 2017
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Giovanni Bussi authored
closes #244
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- Jul 23, 2017
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Giovanni Bussi authored
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- Jun 20, 2017
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Giovanni Bussi authored
Since matheval evaluator is not thread safe, it is necessary to allocate one evaluator per threads Closes #249
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Jun 19, 2017
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Giovanni Bussi authored
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- Jun 08, 2017
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Giovanni Bussi authored
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- Jun 06, 2017
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Giovanni Bussi authored
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- May 11, 2017
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Gareth Tribello authored
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- May 04, 2017
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Giovanni Bussi authored
Notice that almost all files were updated with the astyle commit 2813d759 Year in header is here updated to 2017
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- Apr 25, 2017
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Giovanni Bussi authored
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- Apr 21, 2017
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Carlo Camilloni authored
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Giovanni Bussi authored
This is a huge commit, applying indentation to the whole code. Notice that this commit is made on master branch after having merged with -s ours from branch v2.3 See #215
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Giovanni Bussi authored
This is a huge commit, applying indentation to the whole code. See #215
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- Apr 04, 2017
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Giovanni Bussi authored
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- Dec 21, 2016
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Giovanni Bussi authored
Solves an issue when using switching functions without specifying DMAX leading to a crash with some particular compiler
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- Oct 03, 2016
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Giovanni Bussi authored
When making mistakes such as STRIDE=2.5 or COORDINATION NN=6.5 It gives an error instead of using the default values. This fixes #104
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- Apr 09, 2016
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Gareth Tribello authored
Using common routines for input of atoms across all MultiColvars, MultiColvarFunctions and AdjacencyMatrices
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- Mar 10, 2016
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Carlo Camilloni authored
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- Jan 08, 2016
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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 11, 2015
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Jan Domanski authored
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Jan Domanski authored
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Jan Domanski authored
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Jan Domanski authored
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- Nov 24, 2015
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Gareth Tribello authored
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- Oct 21, 2015
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Giovanni Bussi authored
related to #137
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- Oct 19, 2015
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Giovanni Bussi authored
It is now possible to specify a generic switching function with MATHEVAL. Notice that this is slower than the C++ implementation. Anyway, it allows arbitrary switching functions to be quickly tested.
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- Oct 16, 2015
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Giovanni Bussi authored
MM=0 now implies MM=2*NN. This means one can make a steep function with COORDINATION NN=1000 without taking care of MM. Fixes #137
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- Jun 26, 2015
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Giovanni Bussi authored
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- Jun 24, 2015
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Giovanni Bussi authored
this is affecting a lot of regtests because of small numerical changes. Since in the simple syntax (COORDINATION NN=xx) there is no way to control stretching, I cannot change the input files to keep output unchanged, so I had to reset a lot of tests I am not sure whether we should merge this
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Giovanni Bussi authored
I did it only when using the advanced syntax (SWITCH={...}). I changed the input in some regtests to comply with this change.
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- Jun 08, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
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