Brief summary

This is a docker-compose setup for CRYSTAL code to have three containers:

• aiida: AiiDA (using Django backend), connected to

• db: a postgres DB,

and with ssh keys preconfigured to connect to

• torquessh: a machine with both openmpi and PBS/torque sheduler installed; the user aiida on container aiida can connect already passwordless to app@torquessh.

How to start everything

CRYSTAL is a commercial code, so to comply with the license terms it is not distributed within the repository. Before starting working with the containers, crystal and Pcrystal executable files must be placed in torquessh/code directory. After that, run the script startup_firsttime.sh (only once), that will also generate ssh keys and passwords, start the services, and setup AiiDA.

When starting for the second and subsequent times (while changing anything in Dockerfiles), run startup.sh.

The three services are run in the background and you can list them with

docker-compose ps

(all docker-compose commands must be run from within the folder or one of its subfolders).

Data persistence

The following data is persistent:

• volume "dbdata": all DB data (tables, etc.) from postgres
• volume "aiidalogs": the .aiida folder
• volume "aiidarepo": the AiiDA file repository
• folder ~/.ssh/keys, mounted from the host folder init/sshkeys/sharedfolder, created in step 1 (actually this is needed only at the first start)

verdi script is needed to run verdi commands inside the container, for instance:

 >> ./verdi calculation list

To shutdown everything

Use docker-compose down. Note that this will keep the data.

If you want to kill also the data (i.e. the named data volumes), use docker-compose down -v

Known bugs

Presently, there are one known bug:

torquessh node has 1 processor by default, that prohibits testing Pcrystal code. Please run

   docker-compose exec --user root torquessh "qmgr set node torquessh np=2" 

after the containers have beed started.