Tutorial Setup

Setting up Docker

For this tutorial we will use the containerized version of VOTCA. It is provided as a docker container.

To install docker

sudo apt install docker.io

Note that this is no longer the recommended way to install Docker, but it is the quickest, for the up to date install instructions see Docker’s website.

Getting the Docker image

docker pull votca/votca

Setting up Jupyter

For the tutorial we will use a jupyter notebook. To start the docker container

sudo docker run -it -p 8888:8888 votca/votca /bin/bash

• -it Allocate a pseudo-tty and keep STDIN open even if not attached
• -p pass the 8888 port of the docker container to the 8888 port of the host, needed to use jupyter in your browser.

Next we need to install jupyter in the docker container

pip3 install jupyter

Starting the tutorial

Navigate to the tutorial

cd xtp-tutorials/LAMMPS/Thiophene

From that directory we run jupyter. We need to pass some special options to make it work with the docker container and the host browser

jupyter notebook --ip 0.0.0.0 --no-browser --allow-root

Now navigate to http://localhost:8888/tree in your browser and open the QMMM_LAMMPS.ipynb