install-molpro-macos-arm-full.sh

# build Molpro on MacOS, ARM 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

mpi='mpich' # or open-mpi, but known problems exist
garuntime='mpi-pr'
label="${mpi}-${garuntime}"

brew unlink open-mpi mpich
brew install doxygen eigen gcc lapack libxml2 python3 ${mpi} cmake coreutils
brew link ${mpi}
export CC=gcc-12 CXX=g++-12
export MPICH_CC=${CC} MPICH_CXX=${CXX}
export OMPI_CC=${CC} OMPI_CXX=${CXX}
if [! -r ] ga; then
  git clone https://github.com/GlobalArrays/ga
fi
(cd ga && git checkout v5.8.1 && ./autogen.sh && ./configure CC=gcc-12 --with-blas=no --with-lapack=no --with-scalapack=no --disable-f77 --with-${garuntime} --prefix=$HOME/.local/ga-${label} && make -j10 && make install )
if [ ! -r Molpro-${label} ]; then
  git clone [email protected]:molpro/molpro Molpro-${label}
else
  (cd Molpro-${label}; rm -rf build; git checkout build)
fi
export PATH=$HOME/.local/ga-${label}/bin:$PATH
cd Molpro-${label} && ./configure CC=mpicc CXX=mpicxx && make -j20 && version=$(grep PACKAGE_VERSION build/molpro_config.h|sed -e 's/^.*PACKAGE_VERSION *"//' -e 's/" *$//') && sudo make install && sudo ln -sf /usr/local/molpro/molpro_${version}/bin/molpro /usr/local/bin/molpro
# rm -rf Molpro-${label} ga