@mat3ra/esse 2024.4.8-1 → 2024.4.8-2

package/dist/py/properties_directory/scalar/ionization_potential.py

@@ -1,34 +0,0 @@
-# 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

package/dist/py/properties_directory/scalar/pressure.py

@@ -1,25 +0,0 @@
-# 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

package/dist/py/properties_directory/scalar/reaction_energy_barrier.py

@@ -1,34 +0,0 @@
-# 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

package/dist/py/properties_directory/scalar/surface_energy.py

@@ -1,34 +0,0 @@
-# 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

package/dist/py/properties_directory/scalar/total_energy.py

@@ -1,34 +0,0 @@
-# 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

package/dist/py/properties_directory/scalar/total_force.py

@@ -1,29 +0,0 @@
-# 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

package/dist/py/properties_directory/scalar/valence_band_offset.py

@@ -1,34 +0,0 @@
-# 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

package/dist/py/properties_directory/scalar/zero_point_energy.py

@@ -1,34 +0,0 @@
-# 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

package/dist/py/properties_directory/structural/__init__.py

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

package/dist/py/properties_directory/structural/atomic_forces.py

@@ -1,40 +0,0 @@
-# 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

package/dist/py/properties_directory/structural/basis/__init__.py

@@ -1,68 +0,0 @@
-# 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")

package/dist/py/properties_directory/structural/basis/atomic_constraints.py

@@ -1,30 +0,0 @@
-# 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
-    """

package/dist/py/properties_directory/structural/basis/atomic_coordinate.py

@@ -1,14 +0,0 @@
-# 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")

package/dist/py/properties_directory/structural/basis/atomic_coordinates.py

@@ -1,39 +0,0 @@
-# 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

package/dist/py/properties_directory/structural/basis/atomic_element.py

@@ -1,19 +0,0 @@
-# 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

package/dist/py/properties_directory/structural/basis/bonds.py

@@ -1,40 +0,0 @@
-# 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")

package/dist/py/properties_directory/structural/density.py

@@ -1,24 +0,0 @@
-# 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

package/dist/py/properties_directory/structural/elemental_ratio.py

@@ -1,23 +0,0 @@
-# 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
-    """

package/dist/py/properties_directory/structural/inchi.py

@@ -1,19 +0,0 @@
-# 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

package/dist/py/properties_directory/structural/inchi_key.py

@@ -1,19 +0,0 @@
-# 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