Source code for rxn_network.entries.nist

"""Implements an Entry that looks up pre-tabulated Gibbs free energies from the NIST-JANAF
tables.
"""

from __future__ import annotations

from typing import TYPE_CHECKING

from monty.serialization import loadfn

from rxn_network.data import PATH_TO_NIST, load_experimental_data
from rxn_network.entries.experimental import ExperimentalReferenceEntry

if TYPE_CHECKING:
    from pymatgen.entries.computed_entries import EnergyAdjustment

    from rxn_network.core import Composition

G_COMPOUNDS = load_experimental_data(PATH_TO_NIST / "compounds.json.gz")
DEPRECATED_COMPOUNDS = loadfn(PATH_TO_NIST / "deprecated_compounds.json")




class NISTReferenceEntry(ExperimentalReferenceEntry):
    """An Entry class for NIST-JANAF experimental reference data. Given a composition,
    automatically finds the Gibbs free energy of formation, dGf(T) from tabulated
    reference values.

    Reference:
        Malcolm W. Chase Jr. NIST-JANAF thermochemical tables. Fourth edition.
        Washington, DC : American Chemical Society;  New York : American Institute of
        Physics for the National Institute of Standards and Technology, 1998.
    """

    REFERENCES = G_COMPOUNDS
    DEPRECATED = DEPRECATED_COMPOUNDS

    def __init__(
        self,
        composition: Composition,
        temperature: float,
        energy_adjustments: list[EnergyAdjustment] | None = None,
        data: dict | None = None,
    ):
        """Args:
        composition: Composition object (within pymatgen).
        temperature: Temperature in Kelvin. If temperature is not selected from
            one of [300, 400, 500, ... 2000 K], then free energies will be
            interpolated. Defaults to 300 K.
        energy_adjustments: A list of EnergyAdjustments to apply to the entry.
        data: Optional dictionary containing entry data.
        """
        super().__init__(
            composition=composition,
            temperature=temperature,
            energy_adjustments=energy_adjustments,
            data=data,
        )