Anaconda on MacOS

We recommend using Python from Homebrew on macOS, but if you need to use the Anaconda python that is also possible. Both ASE and GPAW work with Anaconda python.

Install Anaconda

  • We recommend installing the Python 3 version (but Python 2 should work, we have not tested it, however).
  • We strongly recommend installing Anaconda for a single user. The permission handling in Anaconda is broken on macOS, and a multi-user installation of Anaconda will break as soon as another user installs a package.

Install Homebrew

You need it for some GPAW prerequisites!

Get the Xcode Command Line Tools with the command:

$ xcode-select --install

(if it fails, you may have to download Xcode from the App Store)

Install Homebrew:

$ /usr/bin/ruby -e "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/master/install)"
$ echo 'export PATH=/usr/local/bin:$PATH' >> ~/.bash_profile

Install ASE and GPAW dependencies

$ brew install libxc
$ brew install open-mpi
$ brew install fftw

Check your installation

You should still get python and pip from the anaconda installation:

$ python --version
$ pip --version

Python should list an anaconda version, and pip should be loaded from /Users/xxxx/anaconda3/....

Install and test ASE and GPAW

Install and test ASE:

$ pip install --upgrade --user ase
$ python -m ase test

Install GPAW:

$ pip install --upgrade --user gpaw

Install GPAW setups:

$ gpaw --verbose install-data