openbabel

OpenBabel

Use native gcc and cmake (ie RPM).

Download

Download and stage source:

cd $HPCC_MODULES/../src
mkdir -p o/openbabel && cd openbabel
wget https://github.com/openbabel/openbabel/archive/openbabel-3-1-1.tar.gz
tar -zxvf openbabel-3-1-1.tar.gz
cd openbabel-3-1-1

Prepare Env

Load java

module load java

Ensure build dir is clean

rm -rf build
mkdir build
cd build

Set compilers

export CC=$(which gcc)
export CXX=(which g++)

We used native OS boost, however at some point if an external boost was needed, you could add the following cmake flag:

-DBOOST_ROOT=${BOOST_ROOT} \

We also used the native OS python3, but you could use an external path for python3 if you wanted:

PATHON3_EXEC=$(which python3)

Note: If using external zlib and eigen3 libraries is more optimal, one could also update those paths in the cmake command.

Configure

Run cmake to generate make files:

cmake ../ \
-DRUN_SWIG=ON \
-DJAVA_BINDINGS=ON \
-DPYTHON_BINDINGS=ON \
-DPYTHON_EXECUTABLE=$PYTHON3_EXEC \
-DZLIB_LIBRARY=/usr/lib64/libz.so.1.2.11 \
-DZLIB_INCLUDE_DIR=/usr/include \
-DEIGEN3_INCLUDE_DIR=/usr/include/eigen3 \
-DCMAKE_INSTALL_PREFIX=/opt/linux/rhel/8.x/x86_64/pkgs/openbabel/3.1.1

Build and Install

Then run make and install:

make -j2 && make install