Command guide

Various tasks can be performed through the command line interface of PFD-kit. Here is a guide to the available commands.

Submitting a Workflow

To submit a workflow, navigate to the working directory and run:

pfd submit input.json

input.json contains workflow definitions. The workflow ID will be printed upon successful submission.

Checking status

To check the status of exploration, use:

pfd status input.json workflow_id

Restarting from a Checkpoint

To restart a workflow with modified input parameters, use:

pfd resubmit input.json old_workflow_id -u 0-100

This reuses the results of the first 100 steps of an old workflow. To list completed steps:

pfd resubmit input.json old_workflow_id -l

Downloading Results

To download the output model file, use:

pfd download input.json workflow_id

For advanced usage, download a specific step’s output:

pfd download input.json workflow_id -i 0 -d prep-run-train/input/models

List available download definitions:

pfd download input.json workflow_id -l

PFD-kit Command Arguments

Note: Use -h or --help to list all possible arguments for PFD-kit subcommands.

Subcommand: submit

Usage:

pfd submit [-h] [-m] CONFIG

Arguments:

  • CONFIG: Path to the configuration script in json format.

  • -m, --monitoring: Monitor workflow progress and auto-download the output model upon successful completion.

Subcommand: status

Usage:

pfd status [-h] CONFIG ID

Arguments:

  • CONFIG: Path to the configuration script in json format.

  • ID: Workflow ID of an existing PFD workflow.

Subcommand: resubmit

Usage:

pfd resubmit [-h] [-m] CONFIG ID

Arguments:

  • CONFIG: Path to the configuration script in json format.

  • ID: Workflow ID of an existing PFD workflow.

  • -l, --list: List completed steps of an existing workflow.

  • -u, --reuse REUSE: Reuse completed steps from an existing workflow.

  • -f, --fold: Reuse dflow Steps in the workflow as a whole. For instance, failed LAMMPS tasks would be skipped in the resubmitted workflow if the prep-run-explore Steps it belongs to is asserted as successful.

  • -m, --monitoring: Monitor workflow progress and auto-download the output model upon successful completion.

Subcommand: download

Usage:

pfd download [-h] [-l] [-k KEYS] [-i ITERATIONS] [-d STEP_DEFINITIONS] [-p PREFIX] [-n] CONFIG ID

Arguments:

  • CONFIG: Path to the configuration script in json format.

  • ID: Workflow ID of an existing PFD workflow.

  • -k, --keys KEYS: Download artifacts by step key(s).

  • -d, --step-definitions STEP_DEFINITIONS: Download artifacts by step definitions.

  • -l, --list-supported: List all supported step definitions.

  • -i, --iterations ITERATIONS: Specify steps from which iterations are to be downloaded. Used in conjuntion with -d STEP_DEFINITIONS.

  • -p, --prefix PREFIX: Prefix for the download path.