- Jan 08, 2016
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Jun 26, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Jun 17, 2015
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Giovanni Bussi authored
I removed the NOPBC key from manual (it is not used) [makedoc]
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- Aug 27, 2014
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Giovanni Bussi authored
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- Jun 25, 2014
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Giovanni Bussi authored
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- Jun 08, 2014
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Gareth Tribello authored
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- Oct 09, 2013
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Giovanni Bussi authored
I set it to 2 instead of 2.0, so that it will not be necessary to update it
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- Aug 25, 2013
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Giovanni Bussi authored
I replaced everywhere it made sense the new Communicator class syntax. This commit is not strictly necessary, but provides examples of the simpler syntax so I think should be merged
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- Jul 21, 2013
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Giovanni Bussi authored
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- Jun 09, 2013
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Davide Branduardi authored
Now the stride for the neighbor lists in the path implementation are in timesteps. By now this means that PATHMSD and PROPERTYMAP are defined with e.g. NEIGH_STRIDE=5
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- Jun 03, 2013
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Giovanni Bussi authored
Now the code crashes in the following cases: 1. An exchange is attempted on a step where neighbor list for COORDINATION (or DHENERGY) are not updated 2. An exchange is attempted and neighbor list for PATHMSD or PROPERTYMAP are enabled. The second should be fixed better to allow using strides for lists which are divisor of the stride between steps. The better thing will likely come later, at least the code is safe now.
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- Apr 17, 2013
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Giovanni Bussi authored
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- Feb 15, 2013
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Giovanni Bussi authored
Mostly unused variables
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- Jan 24, 2013
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Giovanni Bussi authored
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- Jan 16, 2013
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Giovanni Bussi authored
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- Jan 09, 2013
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Giovanni Bussi authored
I used cppcheck --enable=all.
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- Jan 03, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
Allow to better isolate the heavy part to be parallelized
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Giovanni Bussi authored
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- Dec 10, 2012
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Giovanni Bussi authored
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Giovanni Bussi authored
Namespaces are used now in bias/colvar/function/cltools
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Giovanni Bussi authored
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- Dec 06, 2012
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Giovanni Bussi authored
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- Nov 23, 2012
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Giovanni Bussi authored
All the source code have been moved into subdirectories of src/ Some of these subdirectories are treated in a special manner: src/wrapper contains the wrappers for MD codes src/main contains the main.cpp file src/config contains files generated without compilation, just based on configuration info src/lib is the place where executables and libraries are put at the end src/cltools contains the command line tools src/tools contains plumed tools (reusable classes) src/basic contains PlumedMain, Action hierarchy and other basic stuff src/multicolvar contains MultiColvar stuff src/imd is the interactive MD (still not totally portable). Notice that, to allow easy inclusion of .h files from other modules, I link all the directories in src/ into module directory. In this way it is possible e.g. to write #include "config/PlumedConfig.h" See src/README and src/basic/Makefile to understand how inter-module dependencies are set
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- Nov 19, 2012
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davidebr authored
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- Nov 16, 2012
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Giovanni Bussi authored
Detected with -pedantic
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davidebr authored
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- Nov 15, 2012
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Giovanni Bussi authored
PATHMSD -> FUNCPATHMSD CVPATHMSD -> PATHMSD ISOMAP is an alias for CVPATHMSD This shows the ISOMAP as a different flag even if it share the same implementation with the path. For now, also the keywords are identical, this certainly has to be fixed.
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Giovanni Bussi authored
This clarifies a bit the developer doc
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- Nov 13, 2012
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davidebr authored
one liner and has Spiwok isomap inside
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