Install Yambo on MacOS (ARM)

In order to install YAMBO on a Mac computer with ARM architecture, it is first necessary to set up a development environment on the target computer. At a minimum, this requires Fortran and C/C++ compilers suitable for compiling code on ARM architectures, such as the GNU Compiler Collection (GCC). HomeBrew, a package manager for macOS (or Linux), can be used to install the compilers and some of the libraries needed. For libraries not available in the HomeBrew repository or those that did not meet the necessary requirements, the installation can be handled by the automated procedure developed within YAMBO itself.

Preparing of the development environment

The software HomeBrew needs to be installed first:

 /bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/HEAD/install.sh)"

And to install the compiler and the libraries is possible to use these commands:

 brew install gcc
 brew install open-mpi
 brew install openblas fftw libxc
 brew install hdf5 netcdf netcdf-fortran

In a first test machine (MacBook Air M1, macOS Sonoma v14.6.1) this is a partial list of the installed packages and versions:

 % brew list --versions
 [...]
 cmake 3.26.4
 fftw 3.3.10_1
 gcc 14.2.0_1
 hdf5 1.14.4.3
 libxc 6.2.0
 netcdf 4.9.2_2
 netcdf-fortran 4.6.1_1
 open-mpi 5.0.5
 openblas 0.3.28
 scalapack 2.2.0_1
 gcc-aarch64-embedded 12.2.rel1

Installing YAMBO

The features required to compile YAMBO on ARM architectures will be publicly released in the next version, 5.3. Nevertheless, you can already experiment with the installation using the tech-master development branch of the official GitHub code repository:

 git clone https://github.com/yambo-code/yambo.git
 cd yambo
 git checkout tech-master

Finally YAMBO can be successfully compiled with the following configuration:

 export OMPI_CC=/opt/homebrew/bin/gcc-14
 OPT=/opt/homebrew/opt
 ./configure \
   CC=gcc-14 \
   CPP="gcc-14 -E -P" \
   MPICC=mpicc \
   FC=gfortran-14 \
   F77=gfortran-14 \
   FPP="gfortran-14 -E -P" \
   MPIFC=mpifort \
   --enable-mpi \
   --enable-open-mp \
   --disable-hdf5-par-io \
   --enable-time-profile \
   --enable-memory-profile \
   --enable-msgs-comps \
   --with-blas-libs="-L$OPT/openblas/lib -lopenblas" \
   --with-lapack-libs="-L$OPT/openblas/lib -lopenblas" \
   --with-libxc-path=$OPT/libxc \
   --with-fft-path=$OPT/fftw \
   --with-hdf5-path=$OPT/hdf5 \
   --with-netcdf-path=$OPT/netcdf \
   --with-netcdff-path=$OPT/netcdf-fortran \
   --enable-par-linalg \
   --with-scalapack-libs="-L$OPT/scalapack/lib -lscalapack" \
   --with-blacs-libs="-L$OPT/scalapack/lib -lscalapack" \
   --enable-slepc-linalg \
   --with-extlibs-path=$HOME/opt/ext-libs
 make -j4 all

gcc-14 and gfortran-14 can be substituted with the compiler version used, see below how to check the version of the packages installed with HomeBrew.

Troubleshooting:

An issue was identified with the mpicc wrapper. It was expected to use the gcc-14 C compiler internally; however, it was found to be using the Apple Clang compiler instead:

 mpicc -show
 clang -I/opt/homebrew/Cellar/open-mpi/5.0.5/include -L/opt/homebrew/Cellar/open-mpi/5.0.5/lib -lmpi

The issue was solved using the OMPI_CC environment variable to specify the C compiler:

 export OMPI_CC=/opt/homebrew/bin/gcc-14 
 mpicc --show
 /opt/homebrew/bin/gcc-14 -I/opt/homebrew/Cellar/open-mpi/5.0.5/include -L/opt/homebrew/Cellar/open-mpi/5.0.5/lib -lmpi