`EnergyReport`

pydantic model openff.interchange.drivers.report.EnergyReport[source]

Bases: DefaultModel

A lightweight class containing single-point energies as computed by energy tests.

Fields

energies (dict[str, openff.models.types.FloatQuantity | None])

Validators

validate_energies » energies

field energies: dict[str, openff.models.types.FloatQuantity | None] = {'Angle': None, 'Bond': None, 'Electrostatics': None, 'Torsion': None, 'vdW': None}

Validated by

validate_energies

validator validate_energies » energies[source]: Validate the structure of a dict mapping keys to energies.

property total_energy: Return the total energy.

update(new_energies: dict) → None[source]: Update the energies in this report with new value(s).

compare(other: EnergyReport, tolerances: Optional[dict[str, openff.models.types.FloatQuantity]] = None)[source]

Compare two energy reports.

Parameters

other (EnergyReport) – The other EnergyReport to compare energies against
tolerances (dict of str: FloatQuantity) – Per-key allowed differences in energies

diff(other: EnergyReport) → dict[str, openff.models.types.FloatQuantity][source]

Return the per-key energy differences between these reports.

Parameters: other (EnergyReport) – The other EnergyReport to compare energies against
Returns: energy_differences – Per-key energy differences
Return type: dict of str: FloatQuantity