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  1. Dec 17, 2018
  2. Oct 01, 2017
  3. Sep 16, 2017
    • Gareth Tribello's avatar
      Python interface (#262) · 98650e1b
      Gareth Tribello authored
      * Added first working python interface
      
      * Tidied up python interface
      
      * Further simplification of python
      
      * Added example which should be deleted later
      
      * Added functions for getting values from plumed to python
      
      * Added regression test for python interface
      
      * Added mechanism to return exceptions from plumed to python
      
      * First commit of experimental stuff to catch exceptions in python correctly
      
      * Got rid of unecessarily duplicated method in PlumedMain
      
      * Fixed crazy MAC input encoding
      
      * Oops, had also broken the script..
      
      * Removed debug messages. Works on Ubuntu Linux
      
      Linus rules. Apple sucks.
      
      * Fixed PlumedMain passing of data from plumed to outside code
      
      * Hard coded real precision for python interface - this should have been with the last commit
      
      * Added first go at working makefile for python interface
      
      * Added options to configure to build python interface from makefile
      
      * Small changes to where loading of python interface is done
      
      * Removed unecessary wrapper c++ function from python interface
      
      * Made python install work in a way that is consistent with the rest of plumed
      
      * Added pythonpath to travis.yml
      
      * Added installation of Cython to travis.yml
      
      * Added ifdef block to stop cppcheck throwing an error
      
      * Using uniqu_ptr for DataFetching object in PlumedMain
      
      * Added install command for numpy to travis
      
      * Added string to tell me whether plumed+python is being built
      
      * Small change in travis.yml file to see if I can get python compile working
      
      * Compilers for cython are now specified from Makefile.conf
      
      * Now printing stuff on environment to try to work out why linking doesn't work
      
      * A new attempt to fix the travis-ci issues
      
      * Got rid of troubling TRAVIS_PYTHON_FLAG
      
      * Small change to see if we can get this to work on travis
      
      * Now setting LDSHARED from LDSO in makefile
      
      * Added something to print everything in the python path when we run the python test
      
      * Fixed python path in travis.yml
      
      * Removed stuff for debugging configuration on travis
      
      * Customized conda install (for python) in travis.yml so that osx version is installed for osx and linux version is installed for linux
      
      * Set TMPDIR in .travis.yml to hopefully get osx to compile PLUMED + Python
      
      * Made it so that python interface is rebuilt when user does make install so that correct paths are used
      
      * Made it so that python interface is rebuilt in staging area during install procedure
      
      * Corrected regtest script so that python tests are dealt with the same as everything else
      98650e1b
  4. Sep 07, 2017
  5. Sep 06, 2017
  6. Sep 03, 2017
  7. Mar 17, 2017
  8. Jan 26, 2017
  9. May 18, 2016
  10. Mar 11, 2016
  11. Nov 30, 2015
  12. Jul 08, 2015
  13. Jul 02, 2015
  14. May 01, 2014
  15. Dec 06, 2013
    • Gareth Tribello's avatar
      Added source code from crystallization to main trunk of plumed · 7ca9f21d
      Gareth Tribello authored
      The source code from crystallization allows you to calculate
      Q4 and Q6 parameters.  You can also calculate local Q4 and local
      Q6 parameters and you create compound collective variables based
      on the relative orientations of internal vectors in adjacent molecules.
      
      Regtests for this functionality are reasonably thorough.  Manual is
      not so great as yet
      7ca9f21d
  16. Jul 15, 2013
  17. Jun 10, 2013
  18. Apr 19, 2013
  19. Jan 11, 2012
    • Giovanni Bussi's avatar
      Added tools for regression tests · 1faf6e53
      Giovanni Bussi authored
      They are in a directory regtest.
      See regtest/README file for some documentation.
      
      Presently they just work with simplemd, but we should
      at some point implement a driver and allow testing directly
      from the driver
      1faf6e53
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