`GromacsMDRunUnit`#

class openfe_gromacs.protocols.gromacs_md.GromacsMDRunUnit(*, name: str | None = None, **inputs)#

Protocol unit for running plain MD simulations (NonTransformation) in Gromacs.

Create an instance of a ProtocolUnit.

Parameters:

name (str) – Custom name to give this
**inputs – Keyword arguments, which can include other ProtocolUnit`s on which this `ProtocolUnit is dependent. Should be either gufe objects or JSON-serializables.

property dependencies: list[gufe.protocols.protocolunit.ProtocolUnit]#: All units that this unit is dependent on (parents)

execute(*, context: Context, raise_error: bool = False, **inputs) → ProtocolUnitResult | ProtocolUnitFailure#

Given ProtocolUnitResult s from dependencies, execute this ProtocolUnit.

Parameters:

context (Context) – Execution context for this ProtocolUnit; includes e.g. shared and scratch Path s.
raise_error (bool) – If True, raise any errors instead of catching and returning a ProtocolUnitFailure default False
**inputs – Keyword arguments giving the named inputs to _execute. These can include ProtocolUnitResult objects from ProtocolUnit objects this unit is dependent on.

property inputs: dict[str, Any]#

Inputs to the ProtocolUnit.

Includes any ProtocolUnit instances this ProtocolUnit depends on.

GromacsMDRunUnit#