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Install Molpro on Intel Mac
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# build Molpro on MacOS, Intel architecture | |
# MacOS 12.6 Monterey | |
# prerequisite 1: command line developer tools, start with xcode-select --install | |
# Note: Xcode 14.0 is incompatible with gcc, and cannot be used. See https://stackoverflow.com/questions/73714336/xcode-update-to-version-2395-ld-compile-problem-occurs-computedatomcount-m/73765819#73765819 | |
# prerequisite 2: install homebrew, starting from https://brew.sh | |
# prerequisite 3: Intel MKL from https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl-download.html?operatingsystem=mac&distributions=webdownload&options=online | |
brew install eigen gcc libxml2 python3 openmpi cmake coreutils | |
git clone https://github.com/GlobalArrays/ga ga_mpipr && cd ga_mpipr && git checkout v5.8.1 && ./autogen.sh && ./configure --with-blas=no --with-lapack=no --with-scalapack=no --disable-f77 --with-mpi-pr && make -j10 && sudo make install && cd .. && rm -rf ga_mpipr | |
git clone git@github.com:molpro/molpro | |
export OMPI_CXX=g++-12 OMPI_CC=gcc-12 | |
cd molpro | |
./configure && make -j10 && sudo make install && sudo ln -s /usr/local/molpro/molpro_*/bin/molpro /usr/local/bin/molpro |
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