We support MAX users in exploiting container technologies for MAX codes on HPC systems. Singularity is typically used as container for HPC from all MAX partners.

Support for container technology can be requested via the central MAX support at support@max-centre.eu, or through the standard channels of the various MAX codes.

Below, BigDFT, AiiDA and QuantumESPRESSO containers are listed with their main features. Containers for the other flagship codes will be soon released.


BigDFT Containers


URL: https://hub.docker.com/r/bigdft/sdk

HPCCM recipe: https://github.com/BigDFT-group/ContainerXP/blob/master/hpccm/hpccm_lsim-mpi.py

Technology: docker, HPCCM

Main use: development, building of the runtime image



URL: https://hub.docker.com/r/bigdft/runtime

HPCCM recipe: https://github.com/BigDFT-group/ContainerXP/blob/master/hpccm/hpccm_lsim-bigdft.py

Technology: docker, HPCCM (Singularity, Shifter)

Main use: HPC production runs, deployment


AiiDA Containers


URL: https://hub.docker.com/r/aiidateam/aiida-docker-base 

Dockerfile: https://github.com/aiidateam/aiida-docker-base

Technology: docker

Main use: deployment, automated testing



URL: https://hub.docker.com/r/aiidateam/aiida-docker-stack

Dockerfile: https://github.com/aiidateam/aiida-docker-stack

Technology: docker

Main use: deployment, automated testing



URL: https://hub.docker.com/r/aiidalab/aiidalab-docker-stack

Dockerfile: https://github.com/aiidalab/aiidalab-docker-stack

Technology: docker, ansible

Main use: deployment

Notes: This can be used to deploy the AiiDA lab, using Ansible, within a single server using the following ansible recipe: https://github.com/aiidalab/ansible-playbook-aiidalab-server, or in a kubernetes cluster.


NGC QuantumESPRESSO Containers

URL: https://ngc.nvidia.com/catalog/containers/hpc:quantum_espresso

Technology: docker, Singularity

Main use: HPC production runs, deployment