Command Line Interface

Command Line Interface#

The command line interface implements a subset of the functionality of the python interface. While it can be used locally to check the status of your calculation, the primary use case is accessing the pysqa installation on a remote HPC cluster from your local pysqa installation. Still here the local execution of the commands is discussed.

The available options are the submission of new jobs to the queuing system using the submit option --submit, enabling reservation for a job already submitted using the --reservation option, listing jobs on the queuing using the status option --status, deleting a job from the queuing system using the delete option --delete, listing files in the working directory using the list option --list and the help option --help to print a summary of the available options.

Submit job#

Submission of jobs to the queuing system with the submit option --submit is similar to the submit job function QueueAdapter().submit_job(). Example call to submit the hostname command to the default queue:

python -m pysqa --submit --command hostname

The options used and their short forms are:

  • -p, --submit the submit option enables the submission of a job to the queuing system

  • -c, --command the command that is executed as part of the job

Additional options for the submission of the job with their short forms are:

  • -f, --config_directory the directory which contains the pysqa configuration, by default ~/.queues.

  • -q, --queue the queue the job is submitted to. If this option is not defined the primary_queue defined in the configuration is used.

  • -j, --job_name the name of the job submitted to the queuing system.

  • -w, --working_directory the working directory the job submitted to the queuing system is executed in.

  • -n, --cores the number of cores used for the calculation. If the cores are not defined the minimum number of cores defined for the selected queue are used.

  • -m, --memory the memory used for the calculation.

  • -t, --run_time the run time for the calculation. If the run time is not defined the maximum run time defined for the selected queue is used.

  • -b, --dependency other jobs the calculation depends on.

Enable reservation#

Enable reservation for a job already submitted to the queuing system using the reservation option --reservation is similar to the enable reservation function QueueAdapter().enable_reservation(). Example call to enable the reservation for a job with the id 123:

python -m pysqa --reservation --id 123

The options used and their short forms are:

  • -r, --reservation the reservation option enables a reservation for a specific job.

  • -i, --id the id option specifies the job id of the job which should be added to the reservation.

Additional options for enabling the reservation with their short forms are:

  • -f, --config_directory the directory which contains the pysqa configuration, by default ~/.queues.

List jobs#

List jobs on the queuing system option --status, list calculations currently running and waiting on the queuing system for all users on the HPC cluster:

python -m pysqa --status

The options used and their short forms are:

  • -s, --status the status option lists the status of all calculation currently running and waiting on the queuing system.

Additional options for listing jobs on the queuing system with their short forms are:

  • -f, --config_directory the directory which contains the pysqa configuration, by default ~/.queues.

Delete job#

The delete job option --delete deletes a job from the queuing system:

python -m pysqa --delete --id 123

The options used and their short forms are:

  • -d, --delete the delete option enables the deletion of a job from the queuing system.

  • -i, --id the id option specifies the job id of the job which should be deleted.

Additional options for deleting jobs from the queuing system with their short forms are:

  • -f, --config_directory the directory which contains the pysqa configuration, by default ~/.queues.

List files#

The list files option --list lists the files in working directory:

python -m pysqa --list --working_directory /path/on/remote/hpc

The options used and their short forms are:

  • -l, --list the list files option lists the files in the working directory.

  • -w, --working_directory the working directory defines the folder whose files are listed.

Help#

The help option --help prints a short version of this documentation page:

python -m pysqa --help
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