This repository contains the materials for the MDAnalysis 2021 PRACE/SURF workshop.

The directories contain lectures and practical materials for seassion over the 3 days.

In order to access this material, several python packages must be installed. A full list can be seen inside environment.yml.

To set up the environment (using conda), the following can be done:

conda env create --name envname --file=environments.yml
jupyter contrib nbextension install --user
jupyter nbextension enable splitcell/splitcell
jupyter nbextension enable rubberband/main
jupyter nbextension enable exercise2/main
jupyter nbextension enable autosavetime/main
jupyter nbextension enable collapsible_headings/main
jupyter nbextension enable codefolding/main
jupyter nbextension enable limit_output/main
jupyter nbextension enable toc2/main

The tutorial materials can be accessed online via binder. To launch the binder instance, click here.

The code examples in this repository are licensed under the GPL version 2.0 license. Non-code content is licensed under the Creative Commons Attribution-ShareAlike 3.0 International license.