1.3. Download and installation from source on Mac OS X (10.8–10.11)

1.3.1. Disclaimer

HORTON has been tested on Mac OS X 10.8–10.11 using MacPorts. If you are running any other version of OS X or if you are using other package managers, some of the instructions below may not work.

1.3.2. MacPorts

We strongly recommend that you install all of the packages required by HORTON through MacPorts. The latest version of MacPorts can be downloaded from the web: https://www.macports.org/install.php. This guide has been tested using MacPorts 2.3.3 but should also work with newer versions.

Note

If you have already installed a Python distribution (with another package manager than MacPorts), such as Canopy, it may interfere with the one installed through MacPorts. The instructions below assume that no such other installation of Python is present.

1.3.2.1. Quick tour of MacPorts

Here are some basic MacPorts commands:

  • updating ports (recommended):

    sudo port -v selfupdate

  • upgrade ports:

    sudo port upgrade outdated

  • finding ports (e.g, port_name = python27):

    sudo port list python27

  • searching ports (e.g, port_name = python27):

    port search python27

  • installing ports (e.g, port_name = python27):

    sudo port install python27

  • selecting ports (e.g, select python27 as python):

    sudo port select --set python python27

1.3.3. Dependencies for building, installing and testing HORTON

In order to compile and test HORTON, you need to install relatively recent versions of the following programs/libraries:

1.3.3.1. Installing the dependencies with MacPorts

All dependencies can be installed with MacPorts. We recommend the following ports:

These are installed with the following commands. (When MacPorts is installed in user space, the sudo can be omitted.):

sudo port install gcc49; sudo port select --set gcc mp-gcc49
sudo port install python27 +readline; sudo port select --set python python27
sudo port install py27-nose; sudo port select --set nosetests nosetests27
sudo port install py27-numpy +atlas
sudo port install py27-scipy +atlas
sudo port install py27-cython; sudo port select --set cython cython27
sudo port install py27-h5py
sudo port install py27-sympy; sudo port select --set py-sympy py27-sympy
sudo port install py27-matplotlib
sudo port install libxc
sudo port install libint
sudo port install py27-pip; sudo port select --set pip pip27

1.3.3.2. Installing dependencies manually

LibXC

The directory tools/qa of the HORTON source tree contains scripts to download and build LibXC, which will work on most systems:

./tools/qa/install_libxc-2.2.2.sh

This results in a LibXC library suitable for compiling HORTON. If this fails, consult your local Mac guru to build LibXC. If you decided to make a custom compilation of LibXC, keep in mind that it is not reliable when using aggressive compiler optimization flags. For more info about LibXC, check the website: http://www.tddft.org/programs/octopus/wiki/index.php/Libxc

LibInt2

The directory tools/qa of the HORTON source tree contains scripts to download and build LibInt2, which will work on most systems:

./tools/qa/install_libint-2.0.3.sh

The compilation of LibInt2 takes a few minutes and results in a library suitable for compiling HORTON. If this fails, consult your local Mac guru to build LibInt2. For more info about LibInt2, check the website: https://github.com/evaleev/libint

1.3.4. Download the code

The latest stable source code release of HORTON can be downloaded here:

Choose a suitable directory, e.g. ~/build, download and unpack the archive:

mkdir -p ~/build
cd ~/build
curl -kLO https://github.com/theochem/horton/releases/download/2.1.0b3/horton-2.1.0b3.tar.gz
tar -xvzf horton-2.1.0b3.tar.gz
cd horton-2.1.0b3

Alternatively, you could use MacPorts to install HORTON:

1.3.5. Compilation and installation

1.3.5.1. Build and install

The regular build and install is done as follows:

./setup.py install --user

The setup.py script makes a reasonable attempt configuring the compiler and linker settings for the LibXC and LibInt2 libraries. However, this does not work in all environments. In case of a failure, or if a configuration other than the default is desired, read the following section.

1.3.5.2. Overriding default compiler/linker settings for LibXC and LibInt2

The manual configuration of the compiler and linker settings is described here: Controlling dynamic/static linking against LibXC and LibInt2. You should read this section if the default build and install failed or if you would like to specify which libraries to use.

1.3.5.3. Runtime configuration

You need to set some environment variables to use HORTON. Add the following to ~/.bash_profile if it exists, otherwise add them to ~/.profile:

export PATH=${HOME}/Library/Python/2.7/bin:${PATH}

If you run HORTON on a headless node, i.e. without an X server, you need to configure Matplotlib to use a backend that does not require a graphical user interface. (See http://matplotlib.org/faq/usage_faq.html#what-is-a-backend for more details on the Matplotlib backends.) This can be done by adding the following line to your matplotlibrc file:

backend: agg

This file is located either in ${HOME}/.matplotlib or ${HOME}/.config/matplotlib.

1.3.6. Running the tests

To test that HORTON was installed properly and that you can can access it from other directories, you should change to a directory outside of the source tree and call nosetests as follows:

(cd ~; nosetests -v horton)