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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 and AiiDA containers are listed with their main features. Containers for the other flagship codes will be soon released.
BigDFT Containers
bigdft/sdk
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
bigdft/runtime
URL: https://hub.docker.com/r/bigdft/runtime
https://ngc.nvidia.com/catalog/containers/hpc:bigdft
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
aiida-docker-base
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
aiida-docker-stack
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
aiidalab-docker-stack
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.