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.


Explore the container technologies available for each MAX flagship code!

The MAX repository on DockerHub, with some of the most recent developments, is available here: https://hub.docker.com/u/maxcentre


Quantum ESPRESSO

NGC Quantum ESPRESSO Containers

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

Technology: docker, Singularity

Main use: HPC production runs, deployment

Siesta

Containers for this flagship code will be soon released.

Fleur

Fleur

URL: https://hub.docker.com/r/judft/fleur

Technology: docker

Main use: deployment

Yambo

Yambo

URL: https://hub.docker.com/r/maxcentre/yambo

Technology: docker, Singularity

Main use: HPC production runs, deployment

CP2K

CP2K Container

This container has been developed outside the MaX consortium.

https://www.amd.com/en/technologies/infinity-hub/cp2k

BigDFT

BigDFT Containers

bigdft/sdk
URL:
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

AiiDA Containers