Installation

Note! Not yet complete….

Note that installation will depend somewhat on the operating system and computer being used. There are notes below as guidance; follow them at your own risk! They have been tested on macOS Big Sur 11.5.2.

1) Install Anaconda or Miniconda

We will use conda to manage our computer environment. This comes in two forms; Anaconda or Miniconda. If you are new to programming, you may prefer the former. For Miniconda see here, for Anaconda see here.

2) Install Xcode Command Line Tools (Mac only)

This is for Mac only. There is a strong chance these may already be installed, but if not:

xcode-select --install

3) Install Homebrew

We need Homebrew for the next step.

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

4) Install ASE and GPAW dependencies

We use the Homebrew brew command to install dependencies for ASE and GPAW.

brew install libxc
brew install open-mpi
brew install fftw

5) Conda:

Use conda to install ase and more.

conda create --name ase-tutorial
conda activate ase-tutorial

conda install -c conda-forge mopac nglview qe gpaw jupyter quippy-ase ipywidgets==7.6.5
conda install pip
pip install git+https://gitlab.com/ase/ase.git@master

6) Enable extensions

This is required for visualising structures in a Jupyter Notebook using nglviewer.

jupyter nbextension install widgetsnbextension --py --sys-prefix 
jupyter nbextension enable --py --sys-prefix widgetsnbextension 
jupyter-nbextension enable nglview --py --sys-prefix

7) Files and environment variables

You will also need to download some data files and set environment variables. These are detailed in the relevant chapters.