AiiDA cookbook (useful code snippets)

This cookbook is intended to be a collection of useful short scripts and code snippets that may be useful in the everyday usage of AiiDA. Please read carefully the notes (if any) before running the scripts!

Checking the queued jobs on a scheduler

If you want to know if which jobs are currently on the scheduler (e.g. to dynamically decide on which computer to submit, or to delay submission, etc.) you can use a modification of the following script:

def get_scheduler_jobs(only_current_user=True):
    Return a list of all current jobs in the scheduler.

    .. note:: an SSH connection is open and closed at every
        launch of this function.

    :param only_current_user: if True, filters by these
        considering only those of the current user (if this
        feature is supported by the scheduler plugin). Otherwise,
        if False show all jobs.
    from aiida.backends.utils import get_automatic_user

    computer = Computer.get('deneb')
    dbauthinfo = computer.get_dbauthinfo(get_automatic_user())
    transport = dbauthinfo.get_transport()
    scheduler = computer.get_scheduler()

    # this opens the SSH connection, for SSH transports
    with transport:
        if only_current_user:
            remote_username = transport.whoami()
            all_jobs = scheduler.getJobs(
            all_jobs = scheduler.getJobs(

    return all_jobs

if __name__ == "__main__":
    all_jobs = get_scheduler_jobs(only_current_user=False)
    user_jobs = get_scheduler_jobs(only_current_user=True)

    print "Current user has {} jobs out of {} in the scheduler".format(
        len(user_jobs), len(all_jobs)

    print "Detailed (user's) job view:"
    for job_id, job_info in user_jobs.iteritems():
        print "Job ID: {}".format(job_id)
        for k, v in job_info.iteritems():
            if k == "raw_data":
            print "  {}: {}".format(k, v)
        print ""

The last part shows how to use the function.


Every time you call the function, an ssh connection is executed! So be careful and run this function sparsely, or your supercomputer centre might block your account.

Another alternative if you want to call many times the function is to pass the transport as a parameter, and keep it open from the outside.

An example output would be:

Current user has 5 jobs out of 1425 in the scheduler
Detailed (user's) job view:
Job ID: 1658497
  job_id: 1658497
  wallclock_time_seconds: 38052
  title: aiida-2324985
  num_machines: 4
  job_state: RUNNING
  queue_name: parallel
  num_mpiprocs: 64
  allocated_machines_raw: r02-node[17-18,53-54]
  submission_time: 2018-03-28 09:21:35
  job_owner: some_remote_username
  dispatch_time: 2018-03-28 09:21:35
  annotation: None
  requested_wallclock_time_seconds: 82800