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  1. Oct 09, 2013
  2. Aug 29, 2013
  3. Aug 08, 2013
  4. Jul 15, 2013
  5. Jul 14, 2013
    • Giovanni Bussi's avatar
      Added "has" tools · 330c717f
      Giovanni Bussi authored
      Added more ways to check if tools are installed. Now also
      plumed --has-matheval
      is allowed
      330c717f
  6. May 07, 2013
  7. May 06, 2013
  8. Apr 17, 2013
  9. Dec 17, 2012
  10. Dec 13, 2012
    • Giovanni Bussi's avatar
      Separated Config.cpp · 43edaa66
      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
      43edaa66
  11. Dec 10, 2012
  12. Dec 06, 2012
  13. Nov 23, 2012
    • Giovanni Bussi's avatar
      Source tree reorganization · 07d51f5a
      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
      07d51f5a
  14. Sep 24, 2012
  15. Aug 16, 2012
  16. Jul 20, 2012
  17. Jul 19, 2012
    • Giovanni Bussi's avatar
      License related stuff · d22394b4
      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.
      d22394b4
  18. Feb 01, 2012
  19. Jan 19, 2012
    • Giovanni Bussi's avatar
      bug fixed · 34bd6cd3
      Giovanni Bussi authored
      34bd6cd3
    • Giovanni Bussi's avatar
      Command line tools now use the standard Plumed.h interface · 8ca8dc29
      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.
      8ca8dc29
    • Giovanni Bussi's avatar
      0f4bf23d
    • Giovanni Bussi's avatar
      Added --no-mpi option · cc257667
      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.
      cc257667
  20. Jan 16, 2012
  21. Jan 13, 2012
    • Giovanni Bussi's avatar
      I removed the tools/plumed script · ebbbc467
      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.
      ebbbc467
    • Giovanni Bussi's avatar
      Many improvements in CLTool · 75b68c72
      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")
      75b68c72
  22. Jan 12, 2012
    • Giovanni Bussi's avatar
      Added possibily to run the CLTools in parallel · d918ef96
      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.
      d918ef96
    • Giovanni Bussi's avatar
      Added framework to add command line tools · e1a8d67c
      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.
      e1a8d67c
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