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Wipe, Re-run, and Re-analyse#

How to wipe output and rerun.

Clean a directory#

presto clean removes everything presto train / train-from-yaml would generate, but keeps the settings YAML:

presto clean workflow_settings.yaml

It walks the expected output layout (see Concepts → Output directory layout) and deletes each known file/directory plus the empty stage directories. Anything not in the expected layout is left alone — useful if you've added your own notes or scripts to the run directory.

Re-run from a YAML#

Any workflow_settings.yaml written by a previous run can be replayed with:

presto train-from-yaml workflow_settings.yaml

To make small changes before replaying, either edit the YAML directly or use the overwrite argument on WorkflowSettings.from_yaml:

from presto.settings import WorkflowSettings
from presto.workflow import get_bespoke_force_field

settings = WorkflowSettings.from_yaml(
    "workflow_settings.yaml",
    overwrite={"n_iterations": 4, "training_settings": {"n_epochs": 2000}},
)
get_bespoke_force_field(settings, write_settings=False)