Installation¶

The first step in the installation of ESPResSo++ is to download the latest release from the following location:

On the command line type:

tar -xzf espressopp-latest.tgz


This will create a subdirectory espressopp-latest

Enter this subdirectory

cd espressopp-latest


Create the Makefiles using the cmake command. If you don’t have it yet, you have to install it first. It is available for all major Linux distributions and also for Mac OS X. (ubuntu,debian: “apt-get install cmake” or get it from http://www.cmake.org )

cmake .


(the space and dot after cmake are necessary)

If cmake doesn’t finish successfully (e.g. it didn’t find all the libraries) you can tell cmake manually, where to find them by typing:

ccmake .


This will open an interactive page where all configuration information can be specified. Alternatively, if cmake . complains on missing BOOST or MPI4PY libraries and you had not installed them, you can try

cmake . -DEXTERNAL_BOOST=OFF -DEXTERNAL_MPI4PY=OFF


In this case, ESPResSo++ will try to use internal Boost and mpi4py libraries.

After successfully building all the Makefiles you should build ESPResSo++ with:

make


(This will take several minutes)

Before beeing able to use the espressopp module in Python you need to source the ESPRC file:

source ESPRC


(This sets all corresponding environment variables to point to the module, e.g. PYTHONPATH) You have to source this file every time you want to work with espressopp. It would advisable to e.g. source the file in your .bashrc file ( “source <path_to_espressopp>/ESPRC” )

In order to use matplotlib.pyplot for graphical output get the open source code from: