Building the DevitoPRO Apptainer container

This is just a guide, refer to the Apptainer user guide for a full explanation of all commands and arguments.

Change directory to be in the devitopro directory that corresponds to cloned copy of the repository (from GitHub).

Build the Apptainer image with:

apptainer build --notest apptainer/devitopro.sif apptainer/devitopro.def

Note: The --notest flag is used to avoid running the test suite with each build. If one wants to run the suite of applicable tests inside the container, apptainer test --cleanenv apptainer/devitopro.sif should be used.

Arguments:

These arguments are all needed to produce the Apptainer image. - build The build sub-command: Build an image from an Apptainer definition file - --notest Skip running the %test step after completing the build. - --build-arg key=value Set build-time variables. These include the (Docker) base used for the build. - --nv Required for a container that runs on Nvidia GPUs (similarly, one can use --rocm for AMD). This argument is also required when running a GPU-enabled container.

Running

To run a command within the container, one should use:

apptainer exec --cleanenv apptainer/devitopro.sif <COMMAND>

or alternatively:

apptainer shell --cleanenv apptainer/devitopro.sif

to start a shell inside the container.