How to install ABINIT on macOS¶
This file describes how to install ABINIT on macOS using one of the following approaches:
- Homebrew package manager
- MacPorts package manager
- Compilation from source
- Example : MacPorts + ABINIT source
- macOS 10.13 (High Sierra)
- macOS 10.14 (Mojave)
- macOS 10.15 (Catalina)
A Homebrew official formula for ABINIT is available in this github repository.
- Homebrew installed (see: http://brew.sh/#install)
Before the first installation, type:
brew tap abinit/tap
To install ABINIT just type
brew install abinit
and ABINIT should install smoothly with all its dependencies.
the LibXC and netCDF fallbacks are enabled by default. Wannier90 and BigDFT are not available in Homebrew. AtomPAW can be installed as a separate formula.
the following extra options are available for the ABINIT formula:
- –with-testsuite → Run full test suite (time consuming)
- –without-check → Skip build-time tests (not recommended)
- –without-openmp → Disable openMP multithreading
- –without-netcdf → Build without netcdf support
- –without-libxc → Build without libXC support
- –without-fftw → Build without fftw support
- –without-scalapack → Build without scalapack support
ABINIT is available on the MacPorts project, but it is not necessarily the latest version. The procedure has been tested with Mac OS X v10.8 (Mountain Lion) and v10.15 (Catalina)
MacPorts installed (see https://www.macports.org/install.php)
Some basic ports already installed:
- gcc (last version) with Fortran variant (Fortran compiler),
- mpich or openmpi (MPI)
Before starting, it is preferable to update the MacPorts system:
sudo port selfupdate sudo port upgrade outdated
To install ABINIT, just type:
sudo port install abinit
ABINIT port variants¶
By default, ABINIT is installed with libXC and Wannier90
To activate support for the FFTW3 library:
sudo port install abinit @X.Y.Z +fftw3
where X.Y.X is to be replaced by the version of ABINIT that has been installed (you might skip X.Y.Z if there is only one version installed).
To link ABINIT with the parallel Linear Algebra ScaLapack:
sudo port install abinit @X.Y.Z +scalapack
To install a multi-threaded (openMP) version of ABINIT:
sudo port install abinit @X.Y.Z +threads
It is possible to mix all previous variants:
sudo port install abinit @X.Y.Z +fftw3+threads+scalapack
Other options available, see:
port info abinit
Compiling from source under macOS¶
Xcode installed with “Xcode command line tools”; just type:
A Fortran compiler installed. Possible options:
A MPI library installed (if you want to benefit from parallelism; recommended). Possible options:
A Linear Algebra library installed. By default the
accelerateFramework is installed on macOS and the ABINIT build system should find it. But you might want to install a parallel library:
mkl, etc. If ABINIT is linked with the accelerate library, make sure the code is configured with
otool -L abinitto print the shared libraries required by the program.
Installing ABINIT from source¶
For normal users it is advised to get the newest version from our website (replace 9.4.2 by the newest version available).
wget https://www.abinit.org/sites/default/files/packages/abinit-9.4.2.tar.gz tar xzf abinit-9.4.2.tar.gz cd abinit-9.4.2
Create a working directory:
mkdir build && cd build
To configure the sequential version, use:
../configure FC=gfortran CC=clang FCFLAGS_EXTRA="-ffree-line-length-none"
For the parallel version (only if MPI installed):
../configure FC=mpif90 CC=mpicc FCFLAGS_EXTRA="-ffree-line-length-none" \ --enable-mpi --enable-mpi-io
For the GNU compiler version 10 or beyond, “-ffree-line-length-none” needs to be replaced by “-ffree-line-length-none -fallow-argument-mismatch”.
Remember that on MacOs, the environment variant LD_LIBRARY_PATH should be replaced by DYLD_LIBRARY_PATH.
We give an example of using ABINIT sources (to get the latest ABINIT version) combined with the ease of installation of Macports. Indeed, the libraries (mandatory or optional) used by ABINIT are available from the MacPorts project. The procedure has been tested with Mac OS X v11.5 (Big Sur)
Start with the prerequisite of the macports approach, as explained in the section using macports. Then, install the libraries needed by ABINIT. There are different choices for the linear algebra and mpi, as mentioned in the section Compiling from source. Focusing on the choice of OpenBLAS and openmpi, and supposing that GNU compiler version 11 is to be used, one might issue
sudo port install gcc11 sudo port install OpenBLAS +gcc11+fortran sudo port install openmpi-gcc11 +gfortran sudo port install fftw-3 +gfortran sudo port install fftw-3-single +gfortran sudo port install fftw-3-long +gfortran sudo port install hdf5 +cxx+gcc11+hl+openmpi sudo port install netcdf +cdf5+dap+x+gcc11+netcdf4+openmpi sudo port install netcdf-fortran +gcc11+openmpi sudo port install libxc4 +gcc11
sudo port install wannier90 +accelerate+gcc11 sudo port install atompaw +accelerate+gcc11+libxc
After this step, one can follow the steps described in the subsection “Installing ABINIT from source” of Compiling from source.
When switching from GNU compiler version 10 to GNU compiler version 11 on the same machine, with MacOs Big Sur v11.5, it has been seen that Xcode needs to be reinstalled. Indeed, at the level of the abinit compilation, the system library (-lSystem) was not found, which was quite hard to debug. Actually, the reinstallation of Xcode might be good practice to solve other problems. To do this, use
sudo rm -rf /Library/Developer/CommandLineTools sudo xcode-select --install
You might have to accept the licence on the screen. Also, possibly first using
sudo xcodebuild -license
To benefit from the optional “fallbacks” (
consult the abinit-fallbacks Project