NOTE

This is an old package that used to be in the GitHub aiidateam organization, and is not maintained anymore.

Image for running simulations

This image has a basic environment with possibility to access via ssh to the user 'app', and a torque scheduler enabled.

You can run the image with the script ./start_container.sh.

Some notes (already present in the start_container.sh script):

you need to run the container with the --privileged option, because the mom component of torque needs to lock the memory
if you bind port 80 to the container to a port on the host, you can then ssh to the container with username app. To be able to ssh without password, run the container passing the environment variable AUTHORIZED_KEY, whose value should be the public SSH key you want to be able to connect with. When starting, this key will be added to the ~/.ssh/authorized_keys file of the 'app' user in the container (but only if the file is empty). If the file is not empty, nothing will be added (but you can always connect to the container with docker exec -it DOCKER_CONTAINER_ID bash, then, change the /home/app/.ssh/authorized_keys file.

Beside the typical basic ubuntu system, and a SSH server, it contains:

the torque scheduler (you can e.g. submit with the qsub command), see the files in the folder submission_test for some examples

https://github.com/aiidateam/torquessh_base-docker.