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Python interface (#262)
* 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
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- .travis.yml 14 additions, 0 deletions.travis.yml
- Makefile 2 additions, 1 deletionMakefile
- configure 105 additions, 0 deletionsconfigure
- configure.ac 10 additions, 0 deletionsconfigure.ac
- python/.gitignore 9 additions, 0 deletionspython/.gitignore
- python/Makefile 34 additions, 0 deletionspython/Makefile
- python/buildPythonInterface.py 79 additions, 0 deletionspython/buildPythonInterface.py
- python/cplumed.pxd 29 additions, 0 deletionspython/cplumed.pxd
- python/plumed.pyx 80 additions, 0 deletionspython/plumed.pyx
- regtest/.gitignore 1 addition, 0 deletionsregtest/.gitignore
- regtest/python/Makefile 2 additions, 0 deletionsregtest/python/Makefile
- regtest/python/rt-protein/Makefile 1 addition, 0 deletionsregtest/python/rt-protein/Makefile
- regtest/python/rt-protein/colvar.ref 75 additions, 0 deletionsregtest/python/rt-protein/colvar.ref
- regtest/python/rt-protein/config 4 additions, 0 deletionsregtest/python/rt-protein/config
- regtest/python/rt-protein/logfile.reference 10 additions, 0 deletionsregtest/python/rt-protein/logfile.reference
- regtest/python/rt-protein/python-script.py 149 additions, 0 deletionsregtest/python/rt-protein/python-script.py
- regtest/python/rt-protein/template.pdb 258 additions, 0 deletionsregtest/python/rt-protein/template.pdb
- regtest/python/rt-protein/traj.xyz 2580 additions, 0 deletionsregtest/python/rt-protein/traj.xyz
- regtest/scripts/run 3 additions, 0 deletionsregtest/scripts/run
- sourceme.sh.in 1 addition, 0 deletionssourceme.sh.in
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