- Oct 09, 2013
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Carlo Camilloni authored
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- Aug 29, 2013
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Davide Branduardi authored
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- Aug 08, 2013
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Giovanni Bussi authored
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- Jul 15, 2013
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Carlo Camilloni authored
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- Jul 14, 2013
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Giovanni Bussi authored
Added more ways to check if tools are installed. Now also plumed --has-matheval is allowed
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- May 07, 2013
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Carlo Camilloni authored
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- May 06, 2013
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Carlo Camilloni authored
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- Apr 17, 2013
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Giovanni Bussi authored
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- Dec 17, 2012
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
I replaced all the "using namespace PLMD" statements with explicit namespace PLMD{ …… }. This is more clear and simplify the syntax for defining operators
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- Dec 13, 2012
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Giovanni Bussi authored
Now the file containing the configuration options is a .cpp file. This limits the effect of the change in the configuration to a single object file and remove the need for BUILDAFTER variable in Makefiles
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- Dec 10, 2012
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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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- Sep 24, 2012
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Giovanni Bussi authored
It allows running plumed in a different environment from where it was compiled (e.g. windows).
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- Aug 16, 2012
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Gareth Tribello authored
re-passed in to main of CLTools. Also fixed some mistakes in the developer documentation for Colvars and Functions
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Gareth Tribello authored
command line tools easy to document in the same manner as Actions are easy to document
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- Jul 20, 2012
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Giovanni Bussi authored
as suggested by Gareth
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- Jul 19, 2012
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Giovanni Bussi authored
I added a PEOPLE file containing list of authors and a script (src/header.sh) which applies the Licence to all the source files. It can be applies multiple times (it automatically deletes the present header and replace it with the new one). Thus, to change the header, edit header.sh and execute it.
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- Feb 01, 2012
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Giovanni Bussi authored
I think it is cleaner to just set it when using the system() or popen() call
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- Jan 19, 2012
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Giovanni Bussi authored
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Giovanni Bussi authored
I modified the command line tools stuff so that it is now possible to access it using the Plumed.h interface (i.e. cmd(...)). This allows to call the command line tools directly from other languages, and is more consistent with the way plumed library is accessed from MD codes. Notice that now also a plumed-runtime executable is produced, which looks for PLUMED_KERNEL variable at runtime to choose the proper library to load. Since all the command line tools are built inside the library, this just means that a different plumed version is used (similar to runtime mode for patching MD codes). Moreover, I hard-coded the PLUMED_ROOT variable in the PlumedConfig.h header file. In this manner, it is sufficient to have plumed in the path.
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Giovanni Bussi authored
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Giovanni Bussi authored
plumed --no-mpi does not initialize MPI. It could be useful to avoid MPI initialization when running serially. However, on sp6@cineca, it seems that startup spees is not sensitive to this parameter: the only way to have an executable which immediately runs is to compile it without MPI! Still I leave this option here.
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- Jan 16, 2012
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Giovanni Bussi authored
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- Jan 13, 2012
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Giovanni Bussi authored
Now there is a single "plumed" binary in /src (plus a plumed-static binary, equivalent but statically bound), which can be used to do patches, call the driver, etc. Notice that I changed the generated sourceme.sh file accordingly: now the "plumed" binary should be reachable.
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Giovanni Bussi authored
I re-implemented all the features that were in the /tools/plumed script. I also added a virtual method to the CLTools so that they can specify a single-line description of what they do (this is useful to generate the output of "plumed -h")
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- Jan 12, 2012
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Giovanni Bussi authored
I added the communicator as an argument of main() function in CLTool.h. This means that each tool will be runnable with MPI. Notice that the communicator defaults to MPI_COMM_WORLD, which is the reasonable choice. Still I think it is useful to allow passing the communicator if one wants to run with MPI several tools in parallel.
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Giovanni Bussi authored
I tried to do it in such a manner that everything fits into the plumed library (but for a trivial "main"), so that all the command line tools can indeed be called as if they were routines. I used a base class CLTool which can be inherited from, similarly to the Action class. I also temporarily copied ActionRegister stuff into a CLToolRegister which allows registering of tools at startup. This allows for a very flexible extensibility: it is sufficient to load runtime a library containing a CLTool and it becomes available.
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