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psi4 --version
if [ "$(uname)" == "Darwin" ]; then
echo "Hello Mac"
fi
if [ "$(uname)" == "Linux" ]; then
# load Intel compilers
# * NOTE 2017.0.4 --- 2018 does not make nvcc happy!
set +x
source /theoryfs2/common/software/intel2017/bin/compilervars.sh intel64
set -x
# load CUDA compilers
CUDA=/theoryfs2/ds/cdsgroup/psi4-install/cuda-9.0
# link against conda GCC
# * NOTE GCC=5.4, as 7.2 does not make nvcc happy
ALLOPTS="-gnu-prefix=${HOST}- ${OPTS}"
# configure
${BUILD_PREFIX}/bin/cmake \
-H${SRC_DIR} \
-B. \
-DCMAKE_INSTALL_PREFIX=${PREFIX} \
-DCMAKE_BUILD_TYPE=Release \
-DCMAKE_C_COMPILER=icc \
-DCMAKE_CXX_COMPILER=icpc \
-DCMAKE_C_FLAGS="${ALLOPTS}" \
-DCMAKE_CXX_FLAGS="${ALLOPTS}" \
-DCMAKE_CUDA_COMPILER="${CUDA}/bin/nvcc" \
-DCUDA_TOOLKIT_ROOT_DIR="${CUDA}" \
-DCUDA_USE_STATIC_CUDA_RUNTIME=OFF \
-DPYTHON_EXECUTABLE=${PYTHON} \
-DBUILD_SHARED_LIBS=ON \
-DENABLE_XHOST=OFF
fi
# build
make -j${CPU_COUNT}
# install
make install
if [ "$(uname)" == "Linux" ]; then
# squash local toolkit link
sed -i "s|${CUDA}/lib64/libcudart.so;||g" ${PREFIX}/share/cmake/gpu_dfcc/gpu_dfccTargets.cmake
fi
# NOTES
# -----
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