added electrode document models

emmet-core/emmet/core/electrode.py

@@ -0,0 +1,178 @@
+from datetime import datetime
+from typing import Dict, List
+
+from monty.json import MontyDecoder
+from pydantic import BaseModel, Field, validator
+from pymatgen import Structure
+from pymatgen.apps.battery.battery_abc import AbstractElectrode
+from pymatgen.apps.battery.insertion_battery import InsertionElectrode
+from pymatgen.core.periodic_table import ElementBase
+from pymatgen.entries.computed_entries import ComputedEntry
+
+
+class WorkingIon(ElementBase):
+    Li = "Li"
+    Ca = "Ca"
+    Mg = "Mg"
+
+
+class VoltagePairDoc(BaseModel):
+    """
+    Data for individual voltage steps.
+    Note: Each voltage step is represented as a sub_electrode (ConversionElectrode/InsertionElectrode)
+        object to gain access to some basic statistics about the voltage step
+    """
+
+    max_delta_volume: str = Field(
+        None,
+        description="Volume changes in % for a particular voltage step using: "
+        "max(charge, discharge) / min(charge, discharge) - 1",
+    )
+
+    average_voltage: float = Field(
+        None, description="The average voltage in V for a particular voltage step.",
+    )
+
+    capacity_grav: float = Field(None, description="Gravimetric capacity in mAh/g.")
+
+    capacity_vol: float = Field(None, description="Volumetric capacity in mAh/cc.")
+
+    energy_grav: float = Field(
+        None, description="Gravimetric energy (Specific energy) in Wh/kg."
+    )
+
+    energy_vol: float = Field(
+        None, description="Volumetric energy (Energy Density) in Wh/l."
+    )
+
+    fracA_charge: float = Field(
+        None, description="Atomic fraction of the working ion in the charged state."
+    )
+    fracA_discharge: float = Field(
+        None, description="Atomic fraction of the working ion in the discharged state."
+    )
+
+    @classmethod
+    def from_voltage_pair_from_sub_electrode(
+        cls, sub_electrode: AbstractElectrode, **kwargs
+    ):
+        """
+        Convert A pymatgen electrode object to a document
+        """
+        return cls(**sub_electrode.get_summary_dict(), **kwargs)
+
+
+class InsertionVoltagePairDoc(VoltagePairDoc):
+    """
+    Features specific to insertion electrode
+    """
+
+    stability_charge: float = Field(
+        None, description="The energy above hull of the charged material."
+    )
+
+    stability_discharge: float = Field(
+        None, description="The energy above hull of the discharged material."
+    )
+
+
+class InsertionElectrodeDoc(InsertionVoltagePairDoc):
+    """
+    Insertion electrode
+    """
+
+    task_id: str = Field(None, description="The id for this battery document.")
+
+    framework_formula: str = Field(
+        None, description="The id for this battery document."
+    )
+
+    host_structure: Structure = Field(
+        None, description="Host structure (structure without the working ion)",
+    )
+
+    adj_pairs: List[InsertionVoltagePairDoc] = Field(
+        None, description="Returns all the Voltage Steps",
+    )
+
+    working_ion: WorkingIon = Field(
+        None, description="The working ion as an Element object",
+    )
+
+    num_steps: float = Field(
+        None,
+        description="The number of distinct voltage steps in from fully charge to "
+        "discharge based on the stable intermediate states",
+    )
+
+    max_voltage_step: float = Field(
+        None, description="Maximum absolute difference in adjacent voltage steps"
+    )
+
+    last_updated: datetime = Field(
+        None,
+        description="Timestamp for the most recent calculation for this Material document",
+    )
+
+    # Make sure that the datetime field is properly formatted
+    @validator("last_updated", pre=True)
+    def last_updated_dict_ok(cls, v):
+        return MontyDecoder().process_decoded(v)
+
+    @classmethod
+    def from_entries(
+        cls,
+        grouped_entries: List[ComputedEntry],
+        working_ion_entry: ComputedEntry,
+        task_id: str,
+        host_structure: Structure,
+    ):
+        ie = InsertionElectrode.from_entries(
+            entries=grouped_entries, working_ion_entry=working_ion_entry
+        )
+        ie.get_summary_dict()
+        d = ie.get_summary_dict()
+        d["num_steps"] = d.pop("nsteps", None)
+        return cls(task_id=task_id, host_structure=host_structure, **d)
+
+
+# class ConversionVoltagePairDoc(VoltagePairDoc):
+#     """
+#     Features specific to conversion electrode
+#     """
+#
+#     reactions: Dict = Field(
+#         None, description="The reaction the characterizes that particular voltage step."
+#     )
+#
+#
+# class ConversionElectrode(ConversionVoltagePairDoc):
+#     task_id: str = Field(None, description="The id for this battery document.")
+#
+#     adj_pairs: List[ConversionVoltagePairDoc] = Field(
+#         None, description="Returns all the adjacent Voltage Steps",
+#     )
+#
+#     working_ion: WorkingIon = Field(
+#         None, description="The working ion as an Element object",
+#     )
+#
+#     num_steps: float = Field(
+#         None,
+#         description="The number of distinct voltage steps in from fully charge to "
+#                     "discharge based on the stable intermediate states",
+#     )
+#
+#     max_voltage_step: float = Field(
+#         None, description="Maximum absolute difference in adjacent voltage steps"
+#     )
+#
+#     last_updated: datetime = Field(
+#         None,
+#         description="Timestamp for the most recent calculation for this Material document",
+#     )
+#
+#     # Make sure that the datetime field is properly formatted
+#     @validator("last_updated", pre=True)
+#     def last_updated_dict_ok(cls, v):
+#         return MontyDecoder().process_decoded(v)