AiiDA docker base

This repository contains the Docker file that installs AiiDA and its Python dependencies.

This fork installs intelpython3 to benefit from optimized numpy and scipy, as well as a jupyter server.

Updating the image

In order to update the AiiDA version, go to Docker file and change the following line:

RUN pip3 install aiida-core[ ... ]==vX.Y.Z

Adapt X.Y.Z numbers to the latest AiiDA version.

Docker image

The docker image contains:

• minimal Ubuntu base image (phusion/baseimage)
• Python 3 environment
• user aiida
• aiida-core and its dependencies pip-installed
• PYTHONPATH (in /home/aiida/.bashrc points to /home/aiida)
• PATH (in /home/aiida/.bashrc points to /home/aiida/.local/bin)

Docker Hub repository

The docker image is built automatically on Docker Hub once new changes are pushed to the master or develop branches of this repository. The master branch is available under the docker tag latest, while the develop branch is available under the docker tag develop. In addition, any git tag pushed to the repository will trigger a build on Docker Hub with the same docker tag.

All the images are available following this link: https://hub.docker.com/r/aiidateam/aiida-docker-base.

Acknowledgements

This work is supported by the MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation, as well as by the MaX European Centre of Excellence funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598.