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Docker container for Molecular and Materials Modelling 2023

With Docker installed, open a terminal (Bash on Linux/macOS or PowerShell on Windows) and run

docker container run -p 8888:8888 empascientificit/mmm2023

If you want to have the content of your folder mmm2023 shared between your local machine and the Docker container, first create a folder where to store your personal data.

For example:

mkdir -p ${HOME}/mmm2023
cd ${HOME}/mmm2023

Then, add the following option to the docker container run command above: -v ${pwd}:/home/jovyan/mmm2023.

Extra steps

Install librascal Python bindings

In a terminal inside the container, run the command

cd /home/jovyan/librascal && pip install .

Clone the repositories

To clone the extra repositories, run the utility script clone-repo.sh in a terminal inside the container.