CalculationBackend
- class openff.evaluator.backends.CalculationBackend(number_of_workers=1, resources_per_worker=None)[source]
An abstract base representation of an openff-evaluator calculation backend. A backend is responsible for coordinating, distributing and running calculations on the available hardware. This may range from a single machine to a multinode cluster, but not across multiple cluster or physical locations.
Notes
All estimator backend classes must inherit from this class, and must implement the start, stop, and submit_task method.
- __init__(number_of_workers=1, resources_per_worker=None)[source]
Constructs a new CalculationBackend object.
- Parameters
number_of_workers (int) – The number of works to run the calculations on. One worker can perform a single task (e.g run a simulation) at once.
resources_per_worker (ComputeResources, optional) – The number of resources to request per worker.
Methods
__init__([number_of_workers, ...])Constructs a new CalculationBackend object.
start()Start the calculation backend.
stop()Stop the calculation backend.
submit_task(function, *args, **kwargs)Submit a task to the compute resources managed by this backend.
Attributes
Returns whether this backend has been started yet.
- start()[source]
Start the calculation backend.
- abstract stop()[source]
Stop the calculation backend.
- abstract submit_task(function, *args, **kwargs)[source]
Submit a task to the compute resources managed by this backend.
- Parameters
function (function) – The function to run.
- Returns
Returns a future object which will eventually point to the results of the submitted task.
- Return type
Future