mat3ra-esse 2025.5.17.post2__py3-none-any.whl → 2025.6.14.post0__py3-none-any.whl

mat3ra/esse/models/materials_category_components/operations/core/modifications/__init__.py

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.28.5

mat3ra/esse/models/materials_category_components/operations/core/modifications/repeat.py

@@ -0,0 +1,27 @@
+# generated by datamodel-codegen:
+#   filename:  materials_category_components/operations/core/modifications/repeat.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List, Optional
+
+from pydantic import BaseModel, Field, RootModel
+
+
+class ArrayOf3IntegerElementsSchema(RootModel[List[int]]):
+    root: List[int] = Field(..., title="array of 3 integer elements schema")
+
+
+class RepeatSchema(BaseModel):
+    matrix: Optional[List[ArrayOf3IntegerElementsSchema]] = Field(
+        default_factory=lambda: [
+            ArrayOf3IntegerElementsSchema.model_validate(v) for v in [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
+        ],
+        max_length=3,
+        min_length=3,
+        title="Supercell Matrix 3D Schema",
+    )
+    """
+    3x3 matrix of integers for transforming a unit cell into a supercell
+    """

mat3ra/esse/models/materials_category_components/operations/core/modifications/strain.py

@@ -0,0 +1,19 @@
+# generated by datamodel-codegen:
+#   filename:  materials_category_components/operations/core/modifications/strain.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List, Optional
+
+from pydantic import BaseModel, Field, RootModel
+
+
+class ArrayOf3NumberElementsSchema(RootModel[List[float]]):
+    root: List[float] = Field(..., title="array of 3 number elements schema")
+
+
+class StrainSchema(BaseModel):
+    matrix: Optional[List[ArrayOf3NumberElementsSchema]] = Field(
+        None, max_length=3, min_length=3, title="matrix 3x3 schema"
+    )

mat3ra/esse/models/properties_directory/derived_properties.py

@@ -24,30 +24,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name148(Enum):
+class Name52(Enum):
     density = "density"
 
 
-class Units64(Enum):
+class Units28(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units64] = None
+    units: Optional[Units28] = None
     value: float
 
 
-class Units65(Enum):
+class Units29(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units65] = None
+    units: Optional[Units29] = None
     value: float
 
 
-class Name149(Enum):
+class Name53(Enum):
     symmetry = "symmetry"
 
 
@@ -67,7 +67,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name150(Enum):
+class Name54(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -80,7 +80,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name151(Enum):
+class Name55(Enum):
     p_norm = "p-norm"
 
 
@@ -93,7 +93,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name152(Enum):
+class Name56(Enum):
     inchi = "inchi"
 
 
@@ -102,7 +102,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name153(Enum):
+class Name57(Enum):
     inchi_key = "inchi_key"
 
 
@@ -135,5 +135,5 @@ class DerivedPropertiesSchema(
     ] = Field(..., discriminator="name")
 
 
-class DerivedPropertiesSchema17(RootModel[List[DerivedPropertiesSchema]]):
+class DerivedPropertiesSchema5(RootModel[List[DerivedPropertiesSchema]]):
     root: List[DerivedPropertiesSchema] = Field(..., title="derived properties schema")

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

@@ -42,7 +42,7 @@ class Label1(Enum):
     energy = "energy"
 
 
-class Units3(Enum):
+class Units12(Enum):
     kJ_mol = "kJ/mol"
     eV = "eV"
     J_mol = "J/mol"
@@ -57,7 +57,7 @@ class AxisSchema3(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units3] = None
+    units: Optional[Units12] = None
     """
     units for an axis
     """

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

@@ -34,7 +34,7 @@ class Label3(Enum):
     energy = "energy"
 
 
-class Units7(Enum):
+class Units16(Enum):
     kJ_mol = "kJ/mol"
     eV = "eV"
     J_mol = "J/mol"
@@ -49,7 +49,7 @@ class AxisSchema6(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units7] = None
+    units: Optional[Units16] = None
     """
     units for an axis
     """

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

@@ -39,7 +39,7 @@ class Label7(Enum):
     density_of_states = "density of states"
 
 
-class Units62(Enum):
+class Units26(Enum):
     states_unitcell = "states/unitcell"
 
 
@@ -48,7 +48,7 @@ class AxisSchema10(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units62] = None
+    units: Optional[Units26] = None
     """
     units for an axis
     """

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

@@ -34,7 +34,7 @@ class Label9(Enum):
     frequency = "frequency"
 
 
-class Units90(Enum):
+class Units63(Enum):
     cm_1 = "cm-1"
     THz = "THz"
     meV = "meV"
@@ -45,7 +45,7 @@ class AxisSchema12(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units90] = None
+    units: Optional[Units63] = None
     """
     units for an axis
     """

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

@@ -35,7 +35,7 @@ class Label11(Enum):
     Phonon_DOS = "Phonon DOS"
 
 
-class Units92(Enum):
+class Units65(Enum):
     states_cm_1 = "states/cm-1"
     states_THz = "states/THz"
     states_meV = "states/meV"
@@ -46,7 +46,7 @@ class AxisSchema14(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units92] = None
+    units: Optional[Units65] = None
     """
     units for an axis
     """

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

@@ -19,115 +19,115 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class Name242(Enum):
+class Name226(Enum):
     harris_foulkes = "harris_foulkes"
 
 
-class ScalarSchema27(BaseModel):
-    name: Optional[Name242] = None
+class ScalarSchema25(BaseModel):
+    name: Optional[Name226] = None
     value: float
 
 
-class Name243(Enum):
+class Name227(Enum):
     one_electron = "one_electron"
 
 
-class ScalarSchema28(BaseModel):
-    name: Optional[Name243] = None
+class ScalarSchema26(BaseModel):
+    name: Optional[Name227] = None
     value: float
 
 
-class Name244(Enum):
+class Name228(Enum):
     hartree = "hartree"
 
 
-class ScalarSchema29(BaseModel):
-    name: Optional[Name244] = None
+class ScalarSchema27(BaseModel):
+    name: Optional[Name228] = None
     value: float
 
 
-class Name245(Enum):
+class Name229(Enum):
     exchange = "exchange"
 
 
-class ScalarSchema30(BaseModel):
-    name: Optional[Name245] = None
+class ScalarSchema28(BaseModel):
+    name: Optional[Name229] = None
     value: float
 
 
-class Name246(Enum):
+class Name230(Enum):
     exchange_correlation = "exchange_correlation"
 
 
-class ScalarSchema31(BaseModel):
-    name: Optional[Name246] = None
+class ScalarSchema29(BaseModel):
+    name: Optional[Name230] = None
     value: float
 
 
-class Name247(Enum):
+class Name231(Enum):
     ewald = "ewald"
 
 
-class ScalarSchema32(BaseModel):
-    name: Optional[Name247] = None
+class ScalarSchema30(BaseModel):
+    name: Optional[Name231] = None
     value: float
 
 
-class Name248(Enum):
+class Name232(Enum):
     alphaZ = "alphaZ"
 
 
-class ScalarSchema33(BaseModel):
-    name: Optional[Name248] = None
+class ScalarSchema31(BaseModel):
+    name: Optional[Name232] = None
     value: float
 
 
-class Name249(Enum):
+class Name233(Enum):
     atomic_energy = "atomic_energy"
 
 
-class ScalarSchema34(BaseModel):
-    name: Optional[Name249] = None
+class ScalarSchema32(BaseModel):
+    name: Optional[Name233] = None
     value: float
 
 
-class Name250(Enum):
+class Name234(Enum):
     eigenvalues = "eigenvalues"
 
 
-class ScalarSchema35(BaseModel):
-    name: Optional[Name250] = None
+class ScalarSchema33(BaseModel):
+    name: Optional[Name234] = None
     value: float
 
 
-class Name251(Enum):
+class Name235(Enum):
     PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
 
 
-class ScalarSchema36(BaseModel):
-    name: Optional[Name251] = None
+class ScalarSchema34(BaseModel):
+    name: Optional[Name235] = None
     value: float
 
 
-class Name252(Enum):
+class Name236(Enum):
     PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
 
 
-class ScalarSchema37(BaseModel):
-    name: Optional[Name252] = None
+class ScalarSchema35(BaseModel):
+    name: Optional[Name236] = None
     value: float
 
 
-class Name253(Enum):
+class Name237(Enum):
     hartree_fock = "hartree_fock"
 
 
-class ScalarSchema38(BaseModel):
-    name: Optional[Name253] = None
+class ScalarSchema36(BaseModel):
+    name: Optional[Name237] = None
     value: float
 
 
-class Name254(Enum):
+class Name238(Enum):
     total_energy_contributions = "total_energy_contributions"
 
 
@@ -146,53 +146,53 @@ class TotalEnergyContributionsSchema(BaseModel):
     """
     product of temperature and configurational entropy
     """
-    harrisFoulkes: Optional[ScalarSchema27] = Field(None, title="scalar schema")
+    harrisFoulkes: Optional[ScalarSchema25] = Field(None, title="scalar schema")
     """
     non self-consitent energy based on an input charge density
     """
-    oneElectron: Optional[ScalarSchema28] = Field(None, title="scalar schema")
+    oneElectron: Optional[ScalarSchema26] = Field(None, title="scalar schema")
     """
     kinetic + pseudopotential energy
     """
-    hartree: Optional[ScalarSchema29] = Field(None, title="scalar schema")
+    hartree: Optional[ScalarSchema27] = Field(None, title="scalar schema")
     """
     energy due to coulomb potential
     """
-    exchange: Optional[ScalarSchema30] = Field(None, title="scalar schema")
+    exchange: Optional[ScalarSchema28] = Field(None, title="scalar schema")
     """
     exchange energy
     """
-    exchangeCorrelation: Optional[ScalarSchema31] = Field(None, title="scalar schema")
+    exchangeCorrelation: Optional[ScalarSchema29] = Field(None, title="scalar schema")
     """
     exchange and correlation energy per particle
     """
-    ewald: Optional[ScalarSchema32] = Field(None, title="scalar schema")
+    ewald: Optional[ScalarSchema30] = Field(None, title="scalar schema")
     """
     summation of interaction energies at long length scales due to coloumbic interactions
     """
-    alphaZ: Optional[ScalarSchema33] = Field(None, title="scalar schema")
+    alphaZ: Optional[ScalarSchema31] = Field(None, title="scalar schema")
     """
     divergent electrostatic ion interaction in compensating electron gas
     """
-    atomicEnergy: Optional[ScalarSchema34] = Field(None, title="scalar schema")
+    atomicEnergy: Optional[ScalarSchema32] = Field(None, title="scalar schema")
     """
     kinetic energy of wavefunctions in the atomic limit
     """
-    eigenvalues: Optional[ScalarSchema35] = Field(None, title="scalar schema")
+    eigenvalues: Optional[ScalarSchema33] = Field(None, title="scalar schema")
     """
     sum of one electron energies of kinetic, electrostatic, and exchange correlation
     """
-    PAWDoubleCounting2: Optional[ScalarSchema36] = Field(None, title="scalar schema")
+    PAWDoubleCounting2: Optional[ScalarSchema34] = Field(None, title="scalar schema")
     """
     double counting correction 2
     """
-    PAWDoubleCounting3: Optional[ScalarSchema37] = Field(None, title="scalar schema")
+    PAWDoubleCounting3: Optional[ScalarSchema35] = Field(None, title="scalar schema")
     """
     double counting correction 3
     """
-    hartreeFock: Optional[ScalarSchema38] = Field(None, title="scalar schema")
+    hartreeFock: Optional[ScalarSchema36] = Field(None, title="scalar schema")
     """
     hartree-fock contribution
     """
-    name: Optional[Name254] = None
+    name: Optional[Name238] = None
     units: Optional[Units] = None

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

@@ -38,7 +38,7 @@ class Label17(Enum):
     Absorption_coefficient = "Absorption coefficient"
 
 
-class Units121(Enum):
+class Units118(Enum):
     field_debye_angstrom__2 = "(debye/angstrom)^2"
     km_mol = "km/mol"
     m_mol = "m/mol"
@@ -50,7 +50,7 @@ class AxisSchema20(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units121] = None
+    units: Optional[Units118] = None
     """
     units for an axis
     """

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units67(Enum):
+class Units31(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ElectronAffinitySchema(BaseModel):
     name: Name
-    units: Union[Units, Units67]
+    units: Union[Units, Units31]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units74(Enum):
+class Units38(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FermiEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units74]
+    units: Union[Units, Units38]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units76(Enum):
+class Units40(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FormationEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units76]
+    units: Union[Units, Units40]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units84(Enum):
+class Units51(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class IonizationPotentialSchema(BaseModel):
     name: Name
-    units: Union[Units, Units84]
+    units: Union[Units, Units51]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units96(Enum):
+class Units69(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ReactionEnergyBarrierSchema(BaseModel):
     name: Name
-    units: Union[Units, Units96]
+    units: Union[Units, Units69]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units112(Enum):
+class Units106(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class SurfaceEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units112]
+    units: Union[Units, Units106]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units115(Enum):
+class Units109(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class TotalEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units115]
+    units: Union[Units, Units109]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units119(Enum):
+class Units116(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ValenceBandOffsetSchema(BaseModel):
     name: Name
-    units: Union[Units, Units119]
+    units: Union[Units, Units116]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units124(Enum):
+class Units121(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ZeroPointEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units124]
+    units: Union[Units, Units121]
     value: float

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

@@ -131,13 +131,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value7(Enum):
+class Value13(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value7]
+    value: Union[Value, Value13]
     """
     All elements, including extra elements
     """

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

@@ -37,12 +37,12 @@ class FunctionalGroupPatternSchema(BaseModel):
     """
 
 
-class Name190(Enum):
+class Name118(Enum):
     ring = "ring"
 
 
 class RingPatternSchema(BaseModel):
-    name: Optional[Name190] = None
+    name: Optional[Name118] = None
     atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
     """
     array of objects containing integer id each
@@ -50,12 +50,12 @@ class RingPatternSchema(BaseModel):
     isAromatic: Optional[bool] = None
 
 
-class Name191(Enum):
+class Name119(Enum):
     special_bond = "special_bond"
 
 
 class SpecialBondPatternSchema(BaseModel):
-    name: Optional[Name191] = None
+    name: Optional[Name119] = None
     atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
     """
     array of objects containing integer id each

mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py

@@ -18,14 +18,14 @@ class Units(Enum):
     eV = "eV"
 
 
-class Units81(Enum):
+class Units48(Enum):
     eV = "eV"
     Ry = "Ry"
     hartree = "hartree"
 
 
 class Electronic(BaseModel):
-    units: Optional[Units81] = None
+    units: Optional[Units48] = None
     """
     units for force tolerance
     """

{mat3ra_esse-2025.5.17.post2.dist-info → mat3ra_esse-2025.6.14.post0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mat3ra-esse
-Version: 2025.5.17.post2
+Version: 2025.6.14.post0
 Summary: Excellent Source of Schemas and Examples.
 Author-email: "Exabyte Inc." <info@mat3ra.com>
 License: # LICENSE