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nwchem.bashrc
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nwchem.bashrc
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#- env: == default ==
os=`uname`
export NWCHEM_TOP=$TRAVIS_BUILD_DIR
export USE_MPI=y
if [[ "$os" == "Darwin" ]]; then
if [[ "$NWCHEM_MODULES" = "tce" ]]; then
export USE_INTERNALBLAS=y
else
export USE_64TO32="y"
export BLASOPT="-L/usr/local/opt/openblas/lib -lopenblas"
export LAPACK_LIB="-L/usr/local/opt/openblas/lib -lopenblas"
if [[ "$MPI_IMPL" == "openmpi" ]]; then
export SCALAPACK="-L/usr/local/lib -lscalapack -lopenblas"
fi
fi
export NWCHEM_TARGET=MACX64
export DYLD_LIBRARY_PATH=$TRAVIS_BUILD_DIR/lib:$DYLD_LIBRARY_PATH
if [[ "$MPI_IMPL" == "openmpi" ]]; then
export PATH=/usr/local/opt/open-mpi/bin/:$PATH
fi
if [[ "$MPI_IMPL" == "mpich" ]]; then
export PATH=/usr/local/opt/mpich/bin/:$PATH
fi
fi
if [[ "$os" == "Linux" ]]; then
export BLASOPT="-L$TRAVIS_BUILD_DIR/lib -lopenblas"
export LAPACK_LIB="-L$TRAVIS_BUILD_DIR/lib -lopenblas"
export NWCHEM_TARGET=LINUX64
export LD_LIBRARY_PATH=$TRAVIS_BUILD_DIR/lib:$LD_LIBRARY_PATH
if [[ "$NWCHEM_MODULES" != "tce" ]]; then
export SCALAPACK="-L$TRAVIS_BUILD_DIR/lib -lscalapack -lopenblas"
export USE_64TO32="y"
fi
fi
export OMP_NUM_THREADS=1
export USE_NOIO=1
if [[ "$USE_64TO32" == "y" ]]; then
export BLAS_SIZE=4
export SCALAPACK_SIZE=4
fi
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr