openfe.setup_task_campaign(alchemical_network: AlchemicalNetwork, warehouse_dir: Path, db_path: Path, max_tries: int = 1) → tuple[TaskStatusDB, FileSystemWarehouse]

Create a task database and FileSystemWarehouse from an alchemical network.

Warning

Task-based execution is an experimental feature and subject to change in future releases of openfe

Parameters:

• alchemical_network (AlchemicalNetwork) – AlchemicalNetwork containing transformations to convert into task records.

• warehouse_dir (pathlib.Path) – Root directory at which to create a FileSystemWarehouse (e.g. campaign_name/).

• db_path (pathlib.Path) – Location to store the SQLite-backed Exorcist database (e.g. campaign_name.db).

• max_tries (int, default=1) – Maximum number of times a task will attempt to be submitted before it is labelled TOO_MANY_RETRIES.

Returns:

Initialized task database populated with graph nodes and dependency edges derived from alchemical_network.

Return type:

exorcist.TaskStatusDB