Compiler¶

To compile KMCLib you will need a C++ compiler installed on your system. The current version only supports the g++ compiler. If you want to use another compiler you will have to modify the make system accordingly. If you compile KMCLib using another compiler please let us know so we can include your updates in the official release.

MPI¶

To build the parallel version of the code you will also need an MPI implementation installed on your system, and you will be asked to specify the compiler wrapper script you want to use, such as e.g. mpicxx.

Make system¶

The make system is based on CMake. Installing CMake can be done by typing on Linux:

sudo apt-get install swig

and on Mac OSX using macports:

sudo port install swig && sudo port install swig-python

SWIG¶

To generate the Python wrappings for the C++ code you must have SWIG with python extensions installed. On Linux:

sudo apt-get install swig

On Mac OSX with macports:

sudo port install swig && sudo port install swig-python

Build the externals¶

All other external dependencies are included with KMCLib. These are the CPPUNIT library for C++ unit tests, and a Mersenne-Twister implementation.

You can build the externals by typing:

cd KMCLib/c++/externals
CXX=g++ make

Build C++ and test the backend¶

For the build to work (on both Linux and Mac OSX) you will have to make sure that CMAke can find your python headers. This could be done by finding where they are located and placing them in your CPLUS_INCLUDE_PATH. Some thing like:

export CPLUS_INCLUDE_PATH=/usr/include/python2.7:${CPLUS_INCLUDE_PATH}

in your .bashrc file typically helps. Note that the exact path may vary on different systems.

Now, go to the KMCLib/c++ directory and create the build director:

cd KMCLib/c++
mkdir build
cd build

On Linux:

cmake -DMPI=mpiwrapper ..

for the MPI version or:

cmake ..

for the serial version. Replace mpiwrapper with the mpi compiler wrapper script you want to use, e.g. mpicxx.

Mac with g++ and Python from macports instead do:

cmake -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILER=gcc -DMACPORT=TRUE ..

or leave -DMACPORT out to use machine Python. Add the -DMPI=mpiwrapper option to build the parallel version.

On all systems you then type:

make test.x
./unittest/test.x
make install

To make the tests, run the tests and install the Backend.py module.

Run the Python tests¶

Put your KMCLib/python/src in your PYTHONPATH. If you use bash this can be done by putting:

export PYTHONPATH=/home/leetmaa/projects/KMCLib/python/src:${PYTHONPATH}

in your .bashrc file.

Now you should run the test by typing:

python KMCLib/python/unittest/utest.py

and finally run each of the tests in the KMCLib/python/functest/ directory.

If the Python unit tests run without errors or failures your installation is finished and ready to use for performing KMC simulations. Have a look at the functionality tests in KMCLib/python/functest/ to get a hint at how to do it, and you should also check this manual, particular the introductory usage example.