Build from Source: macOS

Prerequisites

• Git
• CMake >= 3.1.x
• Python 2.7

Build ball_contrib

git clone https://github.com/BALL-Project/ball_contrib.git
cd ball_contrib
mkdir build
cd build
cmake ..
make  

// Get a coffee and be patient, this can take hours ...

Build BALL

git clone https://github.com/BALL-Project/ball.git
cd ball
mkdir build
cd build
cmake .. -DBALL_CONTRIB_PATH=<path_to_ball_contrib>/build/install
make

Setup Environment

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

Optional: Build and Run Unit Tests

cd <path_to_ball>/build
make build_tests
ctest

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

• AmberFF_test
• AssigneBondOrderProcessor_test2

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Troubleshooting

BALL_contrib problems

• If CMake or the build fails.
  • Check for XCode or another compatible compiler.

CMake problems

• CMake cannot find dependencies like boost, eigen3, qt5, fftw, sip, tbb, or openbabel?
  1. Make sure your ball_contrib build was successful.
  2. Make sure you have specified the CMake command line variable BALL_CONTRIB_PATH correctly.

Build problems

• BALL build breaks with linker errors concerning boost
  1. Check if you have conflicting boost versions installed.

Runtime problems

• Dynamic libraries not found?
  1. Make sure you set the environment variables correctly.