Setup HLRN

module swap PrgEnv-cray PrgEnv-gnu
module load anaconda3
module load git
module load cray-hdf5/1.8.16

# set compilers so that they are implicitly found by the configure scripts/setup routines
export CC=cc
export CXX=CC

conda create -n yt pip setuptools numpy cython matplotlib nomkl python=3.6
source activate yt

git clone https://github.com/yt-project/yt yt-src
cd yt-src
pip install -e .

# now install fftw manually given that the long double libs are missing from the HLRN provided fftw
# http://www.fftw.org/fftw-3.3.8.tar.gz untar and execute following commands in the fftw folder

PREFIX=/home/h/nipgrete/.conda/envs/yt

./configure CC=cc CFLAGS="-fPIC" --prefix=$PREFIX
make -j 8
make install

./configure CC=cc CFLAGS="-fPIC" --prefix=$PREFIX --enable-threads
make -j 8
make install

./configure CC=cc CFLAGS="-fPIC" --prefix=$PREFIX --enable-float
make -j 8
make install


./configure CC=cc CFLAGS="-fPIC" --prefix=$PREFIX --enable-threads --enable-float
make -j 8
make install

./configure CC=cc CFLAGS="-fPIC" --prefix=$PREFIX --enable-long-double
make -j 8
make install


./configure CC=cc CFLAGS="-fPIC" --prefix=$PREFIX --enable-threads --enable-long-double
make -j 8
make install


# CC env variable is not recognized automatically 
CC=cc pip install pyfftw

env MPICC=cc pip install mpi4py

git clone https://[email protected]/mpi4py/mpi4py-fft.git
cd mpi4py-fft/
# reverting to a previous version as the recent dev version/master has changed the interface
git checkout 87c7850
pip install -e .

CC=cc pip  install h5py

###################
# within job script

module swap PrgEnv-cray PrgEnv-gnu
module load anaconda3
source activate yt

# In case of locking problems, e.g.,
# OSError: Unable to open file (unable to lock file, errno = 524, error message = 'Unknown error 524')
# see https://github.com/ALPSCore/ALPSCore/issues/348
export HDF5_USE_FILE_LOCKING=FALSE

aprun -n 8 python ...