mat3ra-esse 2024.12.19.post1__py3-none-any.whl → 2025.4.3.post0__py3-none-any.whl

mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/total_energy_contributions.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -19,115 +19,115 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class Name190(Enum):
+class Name75(Enum):
     harris_foulkes = "harris_foulkes"
 
 
 class ScalarSchema6(BaseModel):
-    name: Optional[Name190] = None
+    name: Optional[Name75] = None
     value: float
 
 
-class Name191(Enum):
+class Name76(Enum):
     one_electron = "one_electron"
 
 
 class ScalarSchema7(BaseModel):
-    name: Optional[Name191] = None
+    name: Optional[Name76] = None
     value: float
 
 
-class Name192(Enum):
+class Name77(Enum):
     hartree = "hartree"
 
 
 class ScalarSchema8(BaseModel):
-    name: Optional[Name192] = None
+    name: Optional[Name77] = None
     value: float
 
 
-class Name193(Enum):
+class Name78(Enum):
     exchange = "exchange"
 
 
 class ScalarSchema9(BaseModel):
-    name: Optional[Name193] = None
+    name: Optional[Name78] = None
     value: float
 
 
-class Name194(Enum):
+class Name79(Enum):
     exchange_correlation = "exchange_correlation"
 
 
 class ScalarSchema10(BaseModel):
-    name: Optional[Name194] = None
+    name: Optional[Name79] = None
     value: float
 
 
-class Name195(Enum):
+class Name80(Enum):
     ewald = "ewald"
 
 
 class ScalarSchema11(BaseModel):
-    name: Optional[Name195] = None
+    name: Optional[Name80] = None
     value: float
 
 
-class Name196(Enum):
+class Name81(Enum):
     alphaZ = "alphaZ"
 
 
 class ScalarSchema12(BaseModel):
-    name: Optional[Name196] = None
+    name: Optional[Name81] = None
     value: float
 
 
-class Name197(Enum):
+class Name82(Enum):
     atomic_energy = "atomic_energy"
 
 
 class ScalarSchema13(BaseModel):
-    name: Optional[Name197] = None
+    name: Optional[Name82] = None
     value: float
 
 
-class Name198(Enum):
+class Name83(Enum):
     eigenvalues = "eigenvalues"
 
 
 class ScalarSchema14(BaseModel):
-    name: Optional[Name198] = None
+    name: Optional[Name83] = None
     value: float
 
 
-class Name199(Enum):
+class Name84(Enum):
     PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
 
 
 class ScalarSchema15(BaseModel):
-    name: Optional[Name199] = None
+    name: Optional[Name84] = None
     value: float
 
 
-class Name200(Enum):
+class Name85(Enum):
     PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
 
 
 class ScalarSchema16(BaseModel):
-    name: Optional[Name200] = None
+    name: Optional[Name85] = None
     value: float
 
 
-class Name201(Enum):
+class Name86(Enum):
     hartree_fock = "hartree_fock"
 
 
 class ScalarSchema17(BaseModel):
-    name: Optional[Name201] = None
+    name: Optional[Name86] = None
     value: float
 
 
-class Name202(Enum):
+class Name87(Enum):
     total_energy_contributions = "total_energy_contributions"
 
 
@@ -194,5 +194,5 @@ class TotalEnergyContributionsSchema(BaseModel):
     """
     hartree-fock contribution
     """
-    name: Optional[Name202] = None
+    name: Optional[Name87] = None
     units: Optional[Units] = None

mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/vibrational_spectrum.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -32,13 +32,13 @@ class AxisSchema(BaseModel):
     """
 
 
-class Label19(Enum):
+class Label17(Enum):
     Intensity = "Intensity"
     Absorbance = "Absorbance"
     Absorption_coefficient = "Absorption coefficient"
 
 
-class Units65(Enum):
+class Units64(Enum):
     field_debye_angstrom__2 = "(debye/angstrom)^2"
     km_mol = "km/mol"
     m_mol = "m/mol"
@@ -46,11 +46,11 @@ class Units65(Enum):
 
 
 class AxisSchema20(BaseModel):
-    label: Label19
+    label: Label17
     """
     label of an axis object
     """
-    units: Optional[Units65] = None
+    units: Optional[Units64] = None
     """
     units for an axis
     """

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

@@ -1,3 +1,3 @@
 # generated by datamodel-codegen:
 #   filename:  schema
-#   version:   0.25.5
+#   version:   0.28.5

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/scalar/electron_affinity.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units17(Enum):
+class Units18(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ElectronAffinitySchema(BaseModel):
     name: Name
-    units: Union[Units, Units17]
+    units: Union[Units, Units18]
     value: float

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/scalar/fermi_energy.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units24(Enum):
+class Units25(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FermiEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units24]
+    units: Union[Units, Units25]
     value: float

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/scalar/formation_energy.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units26(Enum):
+class Units27(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FormationEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units26]
+    units: Union[Units, Units27]
     value: float

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/scalar/ionization_potential.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units34(Enum):
+class Units35(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class IonizationPotentialSchema(BaseModel):
     name: Name
-    units: Union[Units, Units34]
+    units: Union[Units, Units35]
     value: float

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/scalar/pressure.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/scalar/reaction_energy_barrier.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units52(Enum):
+class Units51(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ReactionEnergyBarrierSchema(BaseModel):
     name: Name
-    units: Union[Units, Units52]
+    units: Union[Units, Units51]
     value: float

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/scalar/surface_energy.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units56(Enum):
+class Units55(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class SurfaceEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units56]
+    units: Union[Units, Units55]
     value: float

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/scalar/total_energy.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units59(Enum):
+class Units58(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class TotalEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units59]
+    units: Union[Units, Units58]
     value: float

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/scalar/total_force.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/scalar/valence_band_offset.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units63(Enum):
+class Units62(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ValenceBandOffsetSchema(BaseModel):
     name: Name
-    units: Union[Units, Units63]
+    units: Union[Units, Units62]
     value: float

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/scalar/zero_point_energy.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units68(Enum):
+class Units67(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ZeroPointEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units68]
+    units: Union[Units, Units67]
     value: float

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

@@ -1,3 +1,3 @@
 # generated by datamodel-codegen:
 #   filename:  schema
-#   version:   0.25.5
+#   version:   0.28.5

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/atomic_forces.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,13 +1,13 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/basis.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
 from enum import Enum
 from typing import List, Optional, Union
 
-from pydantic import BaseModel, Field
+from pydantic import BaseModel, Field, conint
 
 
 class AtomicElements(BaseModel):
@@ -20,49 +20,23 @@ class AtomicElements(BaseModel):
     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 Units(Enum):
+    crystal = "crystal"
+    cartesian = "cartesian"
 
 
-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 AtomicLabel(BaseModel):
+    id: Optional[float] = None
+    value: Optional[conint(ge=1, le=9)] = Field(None, title="integer positive single digit")
 
 
 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")
+    units: Optional[Units] = "crystal"
+    labels: Optional[List[AtomicLabel]] = []

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/basis/atomic_constraints.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/basis/atomic_coordinate.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/basis/atomic_coordinates.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -22,15 +22,14 @@ class AtomicCoordinate(BaseModel):
 class Units(Enum):
     km = "km"
     m = "m"
-    pm = "pm"
+    cm = "cm"
+    mm = "mm"
+    um = "um"
     nm = "nm"
     angstrom = "angstrom"
     a_u_ = "a.u."
     bohr = "bohr"
-    fractional = "fractional"
-    crystal = "crystal"
-    cartesian = "cartesian"
-    alat = "alat"
+    pm = "pm"
 
 
 class AtomicCoordinates(BaseModel):

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/basis/atomic_element.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -0,0 +1,14 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/basis/atomic_label.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel, Field, conint
+
+
+class AtomicLabel(BaseModel):
+    id: Optional[float] = None
+    value: Optional[conint(ge=1, le=9)] = Field(None, title="integer positive single digit")

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/basis/bonds.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/density.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/elemental_ratio.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/inchi.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/structural/inchi_key.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations