• Git
  • CMake >= 3.1.x
  • Python 2.7

Build ball_contrib

The ball_contrib repository builds required third party dependencies of BALL.
The following steps assume that you have added cmake and git executable folders to your PATH variable:

> git clone
> cd ball_contrib
> mkdir build
> cd build
> cmake ..
> make

Build BALL

The following steps build the BALL project using the ball_contrib package from the preceding step:

> git clone
> cd ball
> mkdir build
> cd build
> cmake .. -DBALL_CONTRIB_PATH=<path_to_ball_contrib>/build/install
> make

Set up environment

> export BALL_DATA_PATH=<path_to_ball_dir>/data
> export LD_LIBRARY_PATH=<path_to_ball_contrib>/build/install/lib:$LD_LIBRARY_PATH
> export PYTHONPATH=<path_to_ball>/build/lib:$PYTHONPATH

Build and run unit tests (optional)

In order to test if the build was successful you can use the unit tests.
Assuming you're still in the build folder you have to do the following (after setting the environment variables described above):

> make build_tests
> ctest

Currently, the following tests may fail. Please don't report this in our issue tracker:

  • AmberFF_test
  • AssigneBondOrderProcessor_test2