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How to install ABINIT on Mac OSX

This file describes how to install ABINIT on Mac OS X:

  • Using the Homebrew package manager
  • Using the MacPorts package manager
  • Compiling from source

Using homebrew

Tested with mac OS X v10.12 (Sierra), 10.13 (High Sierra), 10.14 (Mojave) A Homebrew official formula for ABINIT is available on ABINIT github repository.

Prerequesites

  1. Homebrew installed (see: http://brew.sh/#install)

Installing ABINIT

Before the first installation, type:

brew tap abinit/tap

To install ABINIT just type:

brew install abinit

… and ABINIT should install smoothly with its dependencies.

Note:

  • LibXC and netCDF fallbacks (plugins) are used by default. Wannier90 and BigDFT are not available in Homebrew. AtomPAW can be installed as a separate package (formula).

  • The following options are available for 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

Using macports

ABINIT is available on MacPorts project, not necessarily in its latest version. Tested with mac OS X v10.8 (Mountain Lion) → v10.14(Mojave)

Prerequesites:

  1. MacPorts installed (see https://www.macports.org/install.php)

  2. Some basic ports already installed:

    1. gcc (last version) with Fortran variant (Fortran compiler),
    2. mpich or openmpi (MPI)

  3. Before starting, it is preferable to update MacPorts system:

    sudo port selfupdate
sudo port upgrade outdated

Installing ABINIT

To install ABINIT just type:

sudo port install abinit

ABINIT port variants

By default, ABINIT is installed with the following plugins/fallbacks:

libXC, Wannier90

Linking ABINIT to FFTW3 library:

 sudo port install abinit @X.Y.Z +fftw3

Linking ABINIT to parallel Linear Algebra ScaLapack:

 sudo port install abinit @X.Y.Z +scalapack

Installing 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 by typing:

port info abinit

Compiling from source under MacOSX

Prerequesites

  1. Mac OSX

  2. Xcode installed with “Xcode command line tools”; just type:

    xcode-select --install

  3. A Fortran compiler installed. Possible options:

  4. A MPI library installed (If you want to benefit from parallelism; recommended). Possible options:

  5. A Linear Algebra library installed. By default the accelerate Framework is installed on MacOSX and ABINIT build system should find it. But you might want to install a parallel library: scalapack, atlas, mkl, …

Installing ABINIT

Create a working directory:

cd abinit_src_dir
mkdir build && cd build

To configure the sequential version:

../configure FC=gfortran CC=clang FCFLAGS_EXTRA="-ffree-line-length-none"

For the parallel version (only with MPI installed):

../configure FC=mpif90 CC=mpicc FCFLAGS_EXTRA="-ffree-line-length-none" \
    --enable-mpi  --enable-mpi-io

Compile with:

make mj4

Install (optional):

make install

Comments

To benefit from the “fallbacks” (libXC, netCDF, …), consult the configure script help: 

../configure --help

The --with-dft-flavor and --with-trio-flavor have to be adjusted.