build_geometric.sh

#!/bin/bash -e

# This script installs PyTorch geometric and its dependencies
# https://github.com/rusty1s/pytorch_geometric

echo "Building PyTorch Geometric"

# Drop the cray compiler wrappers, they aren't currently working here.
export CXX=g++
export CC=gcc
# Add lib paths to LIBRARY_PATH so linker can find them
export LIBRARY_PATH=$LD_LIBRARY_PATH
cd $BUILD_DIR

# Build METIS from source
# Mostly taken from here:
# https://github.com/rusty1s/pytorch_sparse/blob/master/.github/workflows/metis.sh
METIS=metis-5.1.0
export WITH_METIS=1
wget -nv "https://web.archive.org/web/20211119110155/http://glaros.dtc.umn.edu/gkhome/fetch/sw/metis/${METIS}.tar.gz"
tar -xvzf ${METIS}.tar.gz
cd ${METIS} || exit
sed -i.bak -e 's/IDXTYPEWIDTH 32/IDXTYPEWIDTH 64/g' include/metis.h
make config prefix=$INSTALL_DIR cc=gcc
nice make -j
make install

# Build and install the packages via pip
export CPPFLAGS="-I${INSTALL_DIR}/include"
export VERBOSE=1
# pyg-lib currently not available in pypi, apparently
#pip install --verbose --no-cache-dir pyg-lib
pip install --verbose --no-cache-dir torch-scatter
pip install --verbose --no-cache-dir torch-sparse
pip install --verbose --no-cache-dir torch-cluster
pip install --verbose torch-geometric

# Install wheels, often incompatible with source-built pytorch
#pip install --verbose --no-cache-dir \
#    pyg-lib torch-scatter torch-sparse torch-cluster torch-geometric \
#    -f https://data.pyg.org/whl/torch-1.13.0+cu117.html

# Install master versions directly from github (sometimes needed)
#pip install --verbose --no-cache-dir git+https://github.com/pyg-team/pyg-lib.git
#pip install --verbose --no-cache-dir git+https://github.com/rusty1s/pytorch_scatter.git
#pip install --verbose --no-cache-dir git+https://github.com/rusty1s/pytorch_sparse.git
#pip install --verbose --no-cache-dir git+https://github.com/rusty1s/pytorch_cluster.git
#pip install --verbose --no-cache-dir git+https://github.com/rusty1s/pytorch_geometric.git