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### Python (extra) modules installation script for D.A.V.I.D.E
### uses PYTHONUSERBASE to bundle all modules into a separate location
### away from the base python installation
# load Python
source $PYTHONHOME/load.sh
# bundle ID (e.g. time of release) (modify if needed)
bundle=2016-06
# version numbers (modify if needed)
numpy_version=1.10.4
scipy_version=0.17.1
ase_version=3.11.0
pycuda_version=2017.1.1
libxc_version=2.1.3
# installation directory (modify!)
tgt=$PYTHONHOME/bundle/$bundle
# setup build environment
export CFLAGS="-fPIC $CFLAGS"
export FFLAGS="-fPIC $FFLAGS"
# use --user to install modules
export PYTHONUSERBASE=$tgt
mkdir -p $PYTHONUSERBASE/lib/python2.7/site-packages
# build in a separate directory
mkdir bundle-$bundle
cd bundle-$bundle
# cython + mpi4py
pip install --user cython
pip install --user mpi4py
# numpy
git clone git://github.com/numpy/numpy.git numpy-$numpy_version
cd numpy-$numpy_version
git checkout v$numpy_version
sed -e "s|<OPENBLAS_ROOT>|$OPENBLAS_ROOT|g" ../../setup/davide-openblas.cfg > site.cfg
python setup.py build -j 4 install --user 2>&1 | tee loki-inst
cd ..
# scipy
git clone git://github.com/scipy/scipy.git scipy-$scipy_version
cd scipy-$scipy_version
git checkout v$scipy_version
python setup.py build -j 4 install --user 2>&1 | tee loki-inst
cd ..
# ase
git clone https://gitlab.com/ase/ase.git ase-$ase_version
cd ase-$ase_version
git checkout $ase_version
python setup.py install --user 2>&1 | tee loki-inst
cd ..
# libxc
tar xvfz ~/src/libxc-${libxc_version}.tar.gz
cd libxc-$libxc_version
./configure --prefix=$PYTHONUSERBASE --enable-shared | tee loki-conf
make | tee loki-make
make install | tee loki-inst
export LD_LIBRARY_PATH=$PYTHONUSERBASE/lib:$LD_LIBRARY_PATH
cd ..
# pycuda
pip install --user pycuda==$pycuda_version
# go back to the main build directory
cd ..
# if this is the first bundle, use it as default
if [ ! -e $PYTHONHOME/bundle/default ]
then
cd $PYTHONHOME/bundle
ln -s $bundle default
cd -
fi
# fix permissions
chmod -R g+rwX $tgt
chmod -R o+rX $tgt