Defining and Executing Simulations#

Executing Simulations#

execute_DAG

Locally execute a full ProtocolDAG in serial and in-process.

General classes#

ProtocolDAG

An executable directed acyclic graph (DAG) of ProtocolUnit objects.

ProtocolUnitResult

Successful result of a single ProtocolUnit execution.

ProtocolUnitFailure

Failed result of a single ProtocolUnit execution.

ProtocolDAGResult

Result for a single execution of an entire ProtocolDAG.

Specialised classes#

These classes are abstract classes that are specialised (subclassed) for an individual Protocol.

Protocol

A protocol that implements an alchemical transformation.

ProtocolUnit

A unit of work within a ProtocolDAG.

ProtocolResult

Container for all results for a single Transformation.