Build from Source: Linux

Prerequisites

In order to build the all third-party dependencies with our ball_contrib package from scratch
you might need to install further official dependencies first. Please have a look in the following files for the setup we use on our Linux CI build servers:

• Ubuntu 18.04: dependencies_ball.sh
• Ubuntu 16.04: dependencies_ball.sh
• Ubuntu 14.04: dependencies_ball.sh
• Centos 7: dependencies_ball.sh

However, the most important starting points are:

• 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 LD_LIBRARY_PATH=<path_to_ball_contrib>/build/install/lib:<path_to_ball_contrib>/build/install/lib64:$LD_LIBRARY_PATH
export PYTHONPATH=<path_to_ball>/build/lib:$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