This repository is based on AiiDA docker base image, but adds PostgreSQL and RabbitMQ servers on top. Additionally, it creates an AiiDA profile in order to have a ready-to-use AiiDA environment.
It also installs aiida-bigdft plugin.
docker build --tag degomme/aiida-docker-base:latest . -f path-to-aiida-docker-base/Dockerfile docker build --no-cache --tag degomme/aiida-docker-stack:latest . -f path-to-aiida-docker-stack/Dockerfile
Run as a daemon : docker run -p 8888:8888 -d degomme/aiida-docker-stack
jupyter server should be available on localhost:8888, with 'bigdft' token.
verdi commands can be sent with
export DOCKERID=docker ps -qf 'ancestor=degomme/aiida-docker-stack'
docker exec --tty "$DOCKERID" /bin/bash -l -c 'verdi status'
interactive verdi session can be started with docker exec --tty -ti "$DOCKERID" /bin/bash -l -c 'verdi shell'
In order to update the AiiDA version, first update the aiida-docker-base and then use the updated tag of the image in the Dockerfile:
FROM aiidateam/aiida-docker-base:vX.Y.Z
You need to adapt X.Y.Z numbers to the latest version of the aiida-docker-base image.
The docker image contains:
- Minimal AiiDA base image (aiidateam/aiida-docker-base)
- PostgreSQL
- RabbitMQ
- Configured AiiDA environment for the
aiidauser
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-stack
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.
