Installation¶
Requirements¶
cmake is required for building the library. Gromacs 2016+ is required, since the library links to some of its
functions. xdrfile is required.
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.
Classes for use with AVX Instructions¶
Some classes are provided for use with SIMD intrinsics, specifically the AVX
set. To compile with these classes available, add -DAVX=ON to your cmake
call when installing. This is experimental, since tests have not been implemented
for these classes yet.
Unfortunately I don’t have time to cover all instruction sets, so I’m focusing on those most useful to myself. If you’re interested in adding more, please file a pull request.
A good example of this in practice, is my test particle insertion code found here. Specifically look at the CalcPE function in Atomtype.cpp.
Turning off banner¶
By default a banner is printed to stderr every time a Trajectory object is
created. If this annoys you, use the cmake flag -DBANNER=OFF to turn it off.
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 were performed via Travis when new commits were pushed, but a newer compiler is required than available. Specifically, “<random>” is used in some utilities.
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.