API

Documentation for each of the classes contained within the openff.evaluator framework.

Client Side API

Exceptions

EvaluatorException

A serializable wrapper around an Exception.

Server Side API

Physical Property API

PhysicalProperty

Represents the value of any physical property and it's uncertainty if provided.

PropertyPhase

An enum describing the phase that a property was collected in.

Source

Container class for information about how a property was measured / calculated.

CalculationSource

Contains any metadata about how a physical property was calculated.

MeasurementSource

Contains any metadata about how a physical property was measured by experiment.

Built-in Properties

Substance Definition

Substance

Defines the components, their amounts, and their roles in a system.

Component

Defines a single component in a chemical system, as well as it's role within the system (if any).

Amount

A representation of the amount of a given component in a Substance.

ExactAmount

The exact number of instances of a Component in a Substance.

MoleFraction

The mole fraction of a Component in a Substance.

State Definition

ThermodynamicState

Data specifying a physical thermodynamic state obeying Boltzmann statistics.

Data Set API

PhysicalPropertyDataSet

An object for storing and curating data sets of both physical property measurements and estimated.

NIST ThermoML Archive

ThermoMLDataSet

A dataset of physical property measurements created from a ThermoML dataset.

register_thermoml_property

A function used to map a property from the ThermoML archive to an internal PhysicalProperty object of the correct type.

thermoml_property

A decorator which wraps around the register_thermoml_property method.

Taproom

Data Set Curation

Filtering

FreeSolv

ThermoML

Data Point Selection

Data Conversion

Force Field API

Gradient Estimation

Calculation Layers API

Built-in Calculation Layers

Calculation Backends API

Dask Backends

Storage API

Built-in Storage Backends

Data Classes

Data Queries

Attributes

Workflow API

Schemas

Attributes

Placeholder Values

Built-in Workflow Protocols

Analysis

Coordinate Generation

Force Field Assignment

Gradients

Groups

Miscellaneous

OpenMM

Paprika

Reweighting

Simulation

Storage

YANK Free Energies

Workflow Construction Utilities

Attribute Utilities

Attribute

A custom descriptor used to add useful metadata to class attributes.

AttributeClass

A base class for objects which require well defined attributes with additional metadata.

UNDEFINED

A custom type used to differentiate between None values, and an undeclared optional value.

PlaceholderValue

A class to act as a place holder for an attribute whose value is not known a priori, but will be set later by some specialised code.

Observable Utilities

Plug-in Utilities

Plug-ins

register_default_plugins

Registers the built-in workflow protocols, calculation layers and physical properties with the plugin system.

register_external_plugins

Registers any supported plugins found in external packages with the plugin system.