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Table of Contents
How to install ABINIT on Mac OSX
<HTML><br></HTML> This manpage is available as ~abinit_src_dir/README.MacOSX
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Using Homebrew package manager
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A Homebrew formula for ABINIT has been released (authors: D. Davydov + M. Torrent).
Available from ABINIT v7.10.2
Tested with mac OS X v10.10 (Yosemite);
Should be OK for v10.8 (Mountain Lion), v10.9 (Mavericks).
Homebrew is available at brew.sh
Prerequesites
- Homebrew installed (see this manual)
- Notes:
- Homebrew needs
Xcode
andXcode command line tools
to be installed;
just type:xcode-select --install
Installing ABINIT
- Just type:
brew install homebrew/science/abinit
- ABINIT should install smoothly… with its dependencies.
Comments
LibXC
,ETSF_IO
andnetCDF
fallbacks (plugins) are used by default.
FoX
,Wannier90
,BigDFT
andAtomPAW
are not available in Homebrew.
- 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-etsf_io
Build without etsf_io support
--without-netcdf
Build without netcdf support
--without-fftw
Build without fftw support
--without-gsl
Build without gsl support
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Using MacPorts package manager
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Available from ABINIT v7.4.3
Tested with mac OS X v10.8 (Mountain Lion), v10.9 (Mavericks), v10.10 (Yosemite).
MacPorts is available at macports.org.
Prerequesites
- MacPorts installed (see this manual)
- Some basic ports already installed:
- gcc with Fortran variant (Fortran compiler),
- mpich or openmpi (MPI)
- Before starting, it is preferable to update MacPorts system:
sudo port selfupdate sudo port upgrade outdated
- Notes:
- It is recommended to completely reinstall MacPorts after a MacOS upgrade.
- MacPorts needs
Xcode
andXcode command line tools
to be installed;
just type:xcode-select --install
1- Using official ABINIT port
- There are available ports in the MacPorts system for some ABINIT versions.
They have been originally created by ABINIT developers, but it they are not necessarily maintained for all ABINIT versions.
- Try first to install official ABINIT port:
sudo port install abinit
- If the lastest ABINIT is successfully installed, it's OK for you.
If not, follow the procedure 2- below.
2- Using ABINIT port from ftp.abinit.org
2.a- Preparing your MacPorts installation
- You need to create a local repository designed to receive local ports.
Let's name itLOCAL_REPOSITORY
in the following. This might be:LOCAL_REPOSITORY=/Users/my_login/ports
or
LOCAL_REPOSITORY=/opt/local/localports
Replace
LOCAL_REPOSITORY
by the correct string in the following…
- Edit the file
/opt/local/etc/macports/sources.conf
(with administrator privileges) and add these two lines at the end:file://LOCAL_REPOSITORY rsync://rsync.macports.org/release/ports [default]
- Create the directory:
LOCAL_REPOSITORY/science/abinit
2.b- Installing ABINIT
- Download the “portfile” corresponding to your ABINIT version and copy it in the
LOCAL_REPOSITORY/science/abinit
directory.
The portfile for ABINIT vX.Y.Z is available at:
ftp://ftp.abinit.org/MacPorts.
- Untar the file in the local repository:
cd LOCAL_REPOSITORY/science/abinit tar -xvzf Portfile.tar.gz
- Update your local repository index:
cd LOCAL_REPOSITORY sudo portindex
- Install ABINIT port:
sudo port install abinit @X.Y.Z
ABINIT port variants
- By default, ABINIT is installed with the following plugins/fallbacks:
libXC
,ETSF_IO
,Wannier90
- Linking ABINIT to
FFTW3
library:sudo port install abinit @X.Y.Z +fftw3
- Installing a multi-threaded (
openMP
) version of ABINIT:sudo port install abinit @X.Y.Z +threads
- Installing
atompaw
PAW atomic dataset generator:sudo port install abinit @X.Y.Z +atompaw
- It is possible to mix all previous variants:
sudo port install abinit @X.Y.Z +fftw3+threads+atompaw
- Other options available by typing:
port info abinit
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Compiling ABINIT by yourself under Mac OSX
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Prerequesites
Mac OSX
Xcode
installed withXcode command line tools
;
just type:xcode-select --install
- A Fortran compiler installed.
Possible options:gfortran
binary from: HPC sourceForge- g
fortran
binary from: gnu.org gfortran
installed via a package manager (MacPorts, Homebrew, Fink)Intel Fortran compiler
- …
Installing ABINIT
- Create a working directory:
cd abinit_src_dir mkdir build && cd build
- Configure:
- Sequential ABINIT:
../configure FC=gfortran CC=clang FCFLAGS_EXTRA="-ffree-line-length-none"
- Parallel ABINIT (only with MPI installed):
../configure FC=mpif90 CC=mpicc FCFLAGS_EXTRA="-ffree-line-length-none" \ --enable-mpi --enable-mpi-io
- Compile:
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.
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Author: M. Torrent, April 2015