Workflow Management

If one desires to control workflow progression by oneself, these subcommands can be used to create arbitrary calculations from a completed calculation directory. For example, autojob advance will exit with a non-zero exit code and not advance if an autojob.stop file is found in the directory in which it is run. Thus, if a change must be made to parameters prior to a successive run or if the trajectory of a workflow must be changed, one can place such a file, then make modifications as desired.

Both autojob advance and autojob restart accept the following CLI options:

  • --calc-mods

  • --slurm-mods

  • --verbose

  • --log-file

Note that the aforementioned CLI commands also serve the use-case where one wants to manually manage an entire workflow.

Assumptions About Workflow Structure

  • Only the first step can fail and be restarted (see get_next_steps())

  • Tasks without a workflow step ID are assumed to be the first of a single-predecessor, 2-step workflow

  • Only independently connected workflows with single-source VariableReference’s are supported at the moment

  • In legacy mode, it is assumed that if the task metadata file does not contain the workflow step ID, the corresponding task is the first step in the workflow

  • Due to the current implementation the first step in the workflow must have exactly one parametrization in order for restarting to work