Installation

Requirements

cmake is required for building the library. Gromacs is required, since the library links to some of it’s functions.

Installing

A typical install consists of downloading the most recent tarball and extracting it. Enter the source directory. Then do:

mkdir build
cd build
cmake ..
make
make install

You may need superuser privileges for the last step, or you may need to specify a different installation directory (like your home folder) with the cmake option -DCMAKE_INSTALL_PREFIX above.

Alternatively if you are running Arch you can install it from the AUR.

Location

Header files will be installed within a folder named gmxcpp.

Testing the build

To test your build you can run make test in the build directory (see above).

Automated tests are performed via Travis when new commits are pushed. Tests are in the tests directory.

Documentation

If you want to have a local copy of the documentation, do make docs in the build directory. The html files will be placed in docs/html in your build directory. sphinx, breathe, and doxygen are required to build the documentation. Install doxygen with your package manager (e.g., sudo apt-get install doxygen). Install sphinx and breathe with:

sudo pip install sphinx
sudo pip install breathe

Additionally the source code is well-documented, containing more detail than the generated documentation.