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pjknowles/install_molpro_macos_intel.sh

Last active October 11, 2022 09:55
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Install Molpro on Intel Mac
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install_molpro_macos_intel.sh
# 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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