openfe setup-task-campaign

openfe setup-task-campaign

From an AlchemicalNetwork, create the necessary objects for task-based execution:

• warehouse_{name}/: Warehouse (on the local filesystem as a directory) that stores all setup, task, and results data.

• tasks_{name}.db: SQLite TaskDB that tracks orchestration status of the tasks.

Warning

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

Usage

openfe setup-task-campaign [OPTIONS]

Options

--alchemical-network <alchemical_network>

Required Path to a JSON file containing a serialized AlchemicalNetwork.

--name <name>

Campaign name used to create the TaskDB (‘tasks_{name}.db’) and Warehouse (‘warehouse_{name}/’). By default, the basename of the input AlchemicalNetwork will be used.