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 the Python 3 version.
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.
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)
$ /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
Install and test ASE and GPAW¶
Install and test ASE:
$ pip install --upgrade --user ase $ python -m ase test
$ pip install --upgrade --user gpaw
Install GPAW setups:
$ gpaw --verbose install-data