WorkflowGraph¶
-
class
openff.evaluator.workflow.
WorkflowGraph
[source]¶ A hierarchical structure for storing and submitting the workflows which will estimate a set of physical properties..
Methods
__init__
()Initialize self.
add_workflows
(*workflows)Insert a set of workflows into the workflow graph.
execute
([root_directory, …])Executes the workflow graph.
Attributes
The protocols in this graph.
The ids of the protocols in the group which do not take input from the other grouped protocols.
-
property
protocols
¶ The protocols in this graph.
- Type
dict of str and Protocol
-
property
root_protocols
¶ The ids of the protocols in the group which do not take input from the other grouped protocols.
- Type
list of str
-
add_workflows
(*workflows)[source]¶ Insert a set of workflows into the workflow graph.
- Parameters
workflow (Workflow) – The workflow to insert.
-
execute
(root_directory='', calculation_backend=None, compute_resources=None)[source]¶ Executes the workflow graph.
- Parameters
root_directory (str) – The directory to execute the graph in.
calculation_backend (CalculationBackend, optional.) – The backend to execute the graph on. This parameter is mutually exclusive with compute_resources.
compute_resources (CalculationBackend, optional.) – The compute resources to run using. If None and no calculation_backend is specified, the workflow will be executed on a single CPU thread. This parameter is mutually exclusive with calculation_backend.
- Returns
The results of executing the graph. If a calculation_backend is specified, these results will be wrapped in a Future.
- Return type
list of WorkflowResult or list of Future of WorkflowResult
-
property