pymatgen.entries.exp_entries — pymatgen 2020.7.3 documentation

# Source code for pymatgen.entries.exp_entries

    # coding: utf-8
    # Copyright (c) Pymatgen Development Team.
    # Distributed under the terms of the MIT License.

    """
    This module defines Entry classes for containing experimental data.
    """

    __author__ = "Shyue Ping Ong"
    __copyright__ = "Copyright 2012, The Materials Project"
    __version__ = "0.1"
    __maintainer__ = "Shyue Ping Ong"
    __email__ = "shyuep@gmail.com"
    __date__ = "Jun 27, 2012"

    from pymatgen.analysis.phase_diagram import PDEntry
    from pymatgen.core.composition import Composition
    from monty.json import MSONable
    from pymatgen.analysis.thermochemistry import ThermoData

    class ExpEntry(PDEntry, MSONable):
        """
        An lightweight ExpEntry object containing experimental data for a
        composition for many purposes. Extends a PDEntry so that it can be used for
        phase diagram generation and reaction calculation.

        Current version works only with solid phases and at 298K. Further
        extensions for temperature dependence are planned.
        """

        def __init__(self, composition, thermodata, temperature=298):
            """
            Args:
                composition: Composition of the entry. For flexibility, this can take
                    the form of all the typical input taken by a Composition, including
                    a {symbol: amt} dict, a string formula, and others.
                thermodata: A sequence of ThermoData associated with the entry.
                temperature: A temperature for the entry in Kelvin. Defaults to 298K.
            """
            comp = Composition(composition)
            self._thermodata = thermodata
            found = False
            enthalpy = float("inf")
            for data in self._thermodata:
                if data.type == "fH" and data.value < enthalpy and \
                        (data.phaseinfo != "gas" and data.phaseinfo != "liquid"):
                    enthalpy = data.value
                    found = True
            if not found:
                raise ValueError("List of Thermodata does not contain enthalpy "
                                 "values.")
            self.temperature = temperature
            super().__init__(comp, enthalpy)

        def __repr__(self):
            return "ExpEntry {}, Energy = {:.4f}".format(self.composition.formula,
                                                         self.energy)

        def __str__(self):
            return self.__repr__()

        @classmethod
        def from_dict(cls, d):
            """
            :param d: Dict representation.
            :return: ExpEntry
            """
            thermodata = [ThermoData.from_dict(td) for td in d["thermodata"]]
            return cls(d["composition"], thermodata, d["temperature"])

        def as_dict(self):
            """
            :return: MSONable dict
            """
            return {"@module": self.__class__.__module__,
                    "@class": self.__class__.__name__,
                    "thermodata": [td.as_dict() for td in self._thermodata],
                    "composition": self.composition.as_dict(),
                    "temperature": self.temperature}