This is a collection of Dockerfiles (and Singularity deffiles) for container images built and supported by the Pawsey Supercomputing Centre.

Currently, the following categories of images are maintained:

• mpi/: plain and GPU-enabled MPI base images
• python/: Python base images featuring a collection of HPC packages
• OpenFOAM/: OpenFOAM software for Computational Fluid Dynamics

Some experimental scripts are provided, to automate image build and push:

• mpi/build_mpi.sh
• python/build_python.sh
• OpenFOAM/build_openfoam.sh

The first lines of these scripts contain editable variables, to determine which images are built. Note that, only in the case of the CUDA-enabled standard Python images, cuda-hpc-python images, specific Dockerfile have to be written for each CUDA version.
The scripts also assume that the user has logged in to the relevant container registry to push images and, for python only, has GitHub credentials to commit and push changes to this remote project. Interaction with GitHub can be disabled.
The requirements to use the automation scripts can be summarised as follows:

• a docker installation
• a free account on <quay.io>
• Docker login via docker login quay.io (one-off)
• (optional) a free account on a Git remote host repository
• (optional) GitHub authentication to avoid password/passphrase requests for push commands (e.g. using SSH keys)

Quay.io image repository: https://quay.io/pawsey