class matlantis_features.features.common.gas_thermo.PostVibrationGasThermoFeatureResult(temperature: Dict[str, List[float]], pressure: Dict[str, List[float]], zero_point_energy: float, enthalpy: Dict[str, List[float]], entropy: Dict[str, List[float]], gibbs_free_energy: Dict[str, List[float]])#

Bases: object

A dataclass for result of PostVibrationGasThermoFeature.

Methods

__init__(temperature, pressure, …)

to_dataframe([csv_name])

Converts the thermochemical properties to pandas.DataFrame.
__init__(temperature: Dict[str, List[float]], pressure: Dict[str, List[float]], zero_point_energy: float, enthalpy: Dict[str, List[float]], entropy: Dict[str, List[float]], gibbs_free_energy: Dict[str, List[float]]) → None#
to_dataframe(csv_name: Optional[str] = None) → DataFrame#

Converts the thermochemical properties to pandas.DataFrame.

Parameters

csv_name (str or None, optional) – The csv file path to which the dataframe will be
saved. If ‘None’ is provided, the dataframe will not be saved. Defaults to None.

Returns

The pandas.DataFrame which contains temperature, pressure, entropy, enthalpy
and helmholtz_free_energy,

Return type

pd.DataFrame

Attributes

dict#

Dictionary representation of the PostVibrationGasThermoFeatureResult.

Returns

Thermochemistry properties in dictionary format.

Return type

dict[str, Any]

temperature: Dict[str, List[float]]#
pressure: Dict[str, List[float]]#
zero_point_energy: float#
enthalpy: Dict[str, List[float]]#
entropy: Dict[str, List[float]]#
gibbs_free_energy: Dict[str, List[float]]#