mat3ra-esse 2024.4.8.post0__py3-none-any.whl → 2024.4.8.post2__py3-none-any.whl

mat3ra/esse/models/properties_directory/scalar/ionization_potential.py

@@ -0,0 +1,34 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/scalar/ionization_potential.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Union
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    ionization_potential = "ionization_potential"
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    rydberg = "rydberg"
+    eV_atom = "eV/atom"
+
+
+class Units34(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class IonizationPotentialSchema(BaseModel):
+    name: Name
+    units: Union[Units, Units34]
+    value: float

mat3ra/esse/models/properties_directory/scalar/pressure.py

@@ -0,0 +1,25 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/scalar/pressure.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    pressure = "pressure"
+
+
+class Units(Enum):
+    kbar = "kbar"
+    pa = "pa"
+
+
+class Pressure(BaseModel):
+    name: Optional[Name] = None
+    units: Optional[Units] = None
+    value: float

mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py

@@ -0,0 +1,34 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/scalar/reaction_energy_barrier.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Union
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    reaction_energy_barrier = "reaction_energy_barrier"
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    rydberg = "rydberg"
+    eV_atom = "eV/atom"
+
+
+class Units52(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class ReactionEnergyBarrierSchema(BaseModel):
+    name: Name
+    units: Union[Units, Units52]
+    value: float

mat3ra/esse/models/properties_directory/scalar/surface_energy.py

@@ -0,0 +1,34 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/scalar/surface_energy.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Union
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    surface_energy = "surface_energy"
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    rydberg = "rydberg"
+    eV_atom = "eV/atom"
+
+
+class Units56(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class SurfaceEnergySchema(BaseModel):
+    name: Name
+    units: Union[Units, Units56]
+    value: float

mat3ra/esse/models/properties_directory/scalar/total_energy.py

@@ -0,0 +1,34 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/scalar/total_energy.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Union
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    total_energy = "total_energy"
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    rydberg = "rydberg"
+    eV_atom = "eV/atom"
+
+
+class Units59(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class TotalEnergySchema(BaseModel):
+    name: Name
+    units: Union[Units, Units59]
+    value: float

mat3ra/esse/models/properties_directory/scalar/total_force.py

@@ -0,0 +1,29 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/scalar/total_force.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    total_force = "total_force"
+
+
+class Units(Enum):
+    eV_bohr = "eV/bohr"
+    eV_angstrom = "eV/angstrom"
+    rydberg_a_u_ = "rydberg/a.u."
+    newton = "newton"
+    kg_m_s_2 = "kg*m/s^2"
+    eV_a_u_ = "eV/a.u."
+
+
+class TotalForcesSchema(BaseModel):
+    name: Optional[Name] = None
+    units: Optional[Units] = None
+    value: float

mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py

@@ -0,0 +1,34 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/scalar/valence_band_offset.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Union
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    valence_band_offset = "valence_band_offset"
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    rydberg = "rydberg"
+    eV_atom = "eV/atom"
+
+
+class Units63(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class ValenceBandOffsetSchema(BaseModel):
+    name: Name
+    units: Union[Units, Units63]
+    value: float

mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py

@@ -0,0 +1,34 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/scalar/zero_point_energy.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Union
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    zero_point_energy = "zero_point_energy"
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    rydberg = "rydberg"
+    eV_atom = "eV/atom"
+
+
+class Units68(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class ZeroPointEnergySchema(BaseModel):
+    name: Name
+    units: Union[Units, Units68]
+    value: float

mat3ra/esse/models/properties_directory/structural/__init__.py

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5

mat3ra/esse/models/properties_directory/structural/atomic_forces.py

@@ -0,0 +1,40 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/atomic_forces.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class Name(Enum):
+    atomic_forces = "atomic_forces"
+
+
+class AtomicVectorsSchemaItem(BaseModel):
+    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
+    id: Optional[int] = None
+    """
+    integer id of this entry
+    """
+
+
+class Units(Enum):
+    eV_bohr = "eV/bohr"
+    eV_angstrom = "eV/angstrom"
+    rydberg_a_u_ = "rydberg/a.u."
+    newton = "newton"
+    kg_m_s_2 = "kg*m/s^2"
+    eV_a_u_ = "eV/a.u."
+
+
+class AtomicForces(BaseModel):
+    name: Optional[Name] = None
+    values: Optional[List[AtomicVectorsSchemaItem]] = Field(None, title="atomic vectors schema")
+    """
+    array of objects containing integer id each
+    """
+    units: Optional[Units] = None

mat3ra/esse/models/properties_directory/structural/basis/__init__.py

@@ -0,0 +1,68 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/basis.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class AtomicElements(BaseModel):
+    id: float
+    value: str
+    occurrence: Optional[float] = None
+    """
+    Occurrence is for fractional occupations
+    """
+    oxidationState: Optional[float] = None
+
+
+class Label(BaseModel):
+    id: Optional[float] = None
+    value: Optional[float] = None
+
+
+class AtomicCoordinate(BaseModel):
+    id: Optional[float] = None
+    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
+
+
+class AtomicId(BaseModel):
+    id: Optional[int] = None
+    """
+    integer id of this entry
+    """
+
+
+class BondType(Enum):
+    single = "single"
+    double = "double"
+    triple = "triple"
+    quadruple = "quadruple"
+    aromatic = "aromatic"
+    tautomeric = "tautomeric"
+    dative = "dative"
+    other = "other"
+
+
+class BondsSchemaItem(BaseModel):
+    atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids")
+    """
+    indices of the two connected atoms
+    """
+    bondType: Optional[BondType] = None
+
+
+class BasisSchema(BaseModel):
+    elements: List[AtomicElements]
+    labels: Optional[List[Label]] = None
+    """
+    Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.
+    """
+    coordinates: List[AtomicCoordinate]
+    name: Optional[str] = None
+    units: Optional[str] = None
+    bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema")

mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py

@@ -0,0 +1,30 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/basis/atomic_constraints.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class Name(Enum):
+    atomic_constraints = "atomic_constraints"
+
+
+class AtomicVectorsSchemaItem(BaseModel):
+    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
+    id: Optional[int] = None
+    """
+    integer id of this entry
+    """
+
+
+class AtomicConstraints(BaseModel):
+    name: Optional[Name] = None
+    values: Optional[List[AtomicVectorsSchemaItem]] = Field(None, title="atomic vectors schema")
+    """
+    array of objects containing integer id each
+    """

mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinate.py

@@ -0,0 +1,14 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/basis/atomic_coordinate.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class AtomicCoordinate(BaseModel):
+    id: Optional[float] = None
+    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")

mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinates.py

@@ -0,0 +1,39 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/basis/atomic_coordinates.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class Name(Enum):
+    atomic_coordinates = "atomic_coordinates"
+
+
+class AtomicCoordinate(BaseModel):
+    id: Optional[float] = None
+    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
+
+
+class Units(Enum):
+    km = "km"
+    m = "m"
+    pm = "pm"
+    nm = "nm"
+    angstrom = "angstrom"
+    a_u_ = "a.u."
+    bohr = "bohr"
+    fractional = "fractional"
+    crystal = "crystal"
+    cartesian = "cartesian"
+    alat = "alat"
+
+
+class AtomicCoordinates(BaseModel):
+    name: Optional[Name] = None
+    values: Optional[List[AtomicCoordinate]] = None
+    units: Optional[Units] = None

mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py

@@ -0,0 +1,19 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/basis/atomic_element.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+class AtomicElements(BaseModel):
+    id: float
+    value: str
+    occurrence: Optional[float] = None
+    """
+    Occurrence is for fractional occupations
+    """
+    oxidationState: Optional[float] = None

mat3ra/esse/models/properties_directory/structural/basis/bonds.py

@@ -0,0 +1,40 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/basis/bonds.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel, Field, RootModel
+
+
+class AtomicId(BaseModel):
+    id: Optional[int] = None
+    """
+    integer id of this entry
+    """
+
+
+class BondType(Enum):
+    single = "single"
+    double = "double"
+    triple = "triple"
+    quadruple = "quadruple"
+    aromatic = "aromatic"
+    tautomeric = "tautomeric"
+    dative = "dative"
+    other = "other"
+
+
+class BondsSchemaItem(BaseModel):
+    atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids")
+    """
+    indices of the two connected atoms
+    """
+    bondType: Optional[BondType] = None
+
+
+class BondsSchema(RootModel[List[BondsSchemaItem]]):
+    root: List[BondsSchemaItem] = Field(..., title="bonds schema")

mat3ra/esse/models/properties_directory/structural/density.py

@@ -0,0 +1,24 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/density.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    density = "density"
+
+
+class Units(Enum):
+    g_cm_3 = "g/cm^3"
+
+
+class DensitySchema(BaseModel):
+    name: Optional[Name] = None
+    units: Optional[Units] = None
+    value: float

mat3ra/esse/models/properties_directory/structural/elemental_ratio.py

@@ -0,0 +1,23 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/elemental_ratio.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional
+
+from pydantic import BaseModel, confloat
+
+
+class Name(Enum):
+    elemental_ratio = "elemental_ratio"
+
+
+class ElementalRatio(BaseModel):
+    name: Optional[Name] = None
+    value: confloat(ge=0.0, le=1.0)
+    element: Optional[str] = None
+    """
+    the element this ratio is for
+    """

mat3ra/esse/models/properties_directory/structural/inchi.py

@@ -0,0 +1,19 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/inchi.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    inchi = "inchi"
+
+
+class InChIRepresentationSchema(BaseModel):
+    name: Optional[Name] = None
+    value: str

mat3ra/esse/models/properties_directory/structural/inchi_key.py

@@ -0,0 +1,19 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/inchi_key.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    inchi_key = "inchi_key"
+
+
+class InChIKeyRepresentationSchema(BaseModel):
+    name: Optional[Name] = None
+    value: str