Build from Source: macOS

Prerequisites

• Git
• CMake >= 3.1.x
• Python 2.7

Build ball_contrib

For more detailed information please also look here.

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