mat3ra-esse 2025.7.29.post0__py3-none-any.whl → 2025.8.6.post1__py3-none-any.whl

mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py

@@ -5,9 +5,9 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import List
+from typing import List, Optional
 
-from pydantic import BaseModel, Field
+from pydantic import BaseModel, Field, confloat
 
 
 class AxisEnum(Enum):
@@ -16,9 +16,21 @@ class AxisEnum(Enum):
     z = "z"
 
 
+class ObjectWithId(BaseModel):
+    value: Optional[confloat(ge=0.0)] = None
+    id: int
+    """
+    integer id of this entry
+    """
+
+
 class StackSchema(BaseModel):
     stack_components: List
     direction: AxisEnum = Field(..., title="Axis Enum")
     """
     Enum for axis types
     """
+    gaps: Optional[List[ObjectWithId]] = None
+    """
+    Gap distances between stack components as an array of objects with id and value
+    """

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

@@ -131,13 +131,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value163(Enum):
+class Value139(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value163]
+    value: Union[Value, Value139]
     """
     All elements, including extra elements
     """
@@ -285,30 +285,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name659(Enum):
+class Name563(Enum):
     density = "density"
 
 
-class Units264(Enum):
+class Units228(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units264] = None
+    units: Optional[Units228] = None
     value: float
 
 
-class Units265(Enum):
+class Units229(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units265] = None
+    units: Optional[Units229] = None
     value: float
 
 
-class Name660(Enum):
+class Name564(Enum):
     symmetry = "symmetry"
 
 
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name661(Enum):
+class Name565(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name662(Enum):
+class Name566(Enum):
     p_norm = "p-norm"
 
 
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name663(Enum):
+class Name567(Enum):
     inchi = "inchi"
 
 
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name664(Enum):
+class Name568(Enum):
     inchi_key = "inchi_key"
 
 
@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name665(Enum):
+class Name569(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name665
+    name: Name569
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """

mat3ra/esse/models/properties_directory/derived_properties.py

@@ -24,30 +24,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name548(Enum):
+class Name452(Enum):
     density = "density"
 
 
-class Units214(Enum):
+class Units178(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units214] = None
+    units: Optional[Units178] = None
     value: float
 
 
-class Units215(Enum):
+class Units179(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units215] = None
+    units: Optional[Units179] = None
     value: float
 
 
-class Name549(Enum):
+class Name453(Enum):
     symmetry = "symmetry"
 
 
@@ -67,7 +67,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name550(Enum):
+class Name454(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -80,7 +80,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name551(Enum):
+class Name455(Enum):
     p_norm = "p-norm"
 
 
@@ -93,7 +93,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name552(Enum):
+class Name456(Enum):
     inchi = "inchi"
 
 
@@ -102,7 +102,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name553(Enum):
+class Name457(Enum):
     inchi_key = "inchi_key"
 
 
@@ -135,5 +135,5 @@ class DerivedPropertiesSchema(
     ] = Field(..., discriminator="name")
 
 
-class DerivedPropertiesSchema67(RootModel[List[DerivedPropertiesSchema]]):
+class DerivedPropertiesSchema55(RootModel[List[DerivedPropertiesSchema]]):
     root: List[DerivedPropertiesSchema] = Field(..., title="derived properties schema")

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 Units212(Enum):
+class Units176(Enum):
     states_unitcell = "states/unitcell"
 
 
@@ -48,7 +48,7 @@ class AxisSchema10(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units212] = None
+    units: Optional[Units176] = 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 Units267(Enum):
+class Units231(Enum):
     cm_1 = "cm-1"
     THz = "THz"
     meV = "meV"
@@ -45,7 +45,7 @@ class AxisSchema12(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units267] = None
+    units: Optional[Units231] = 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 Units269(Enum):
+class Units233(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[Units269] = None
+    units: Optional[Units233] = 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 Name802(Enum):
+class Name690(Enum):
     harris_foulkes = "harris_foulkes"
 
 
-class ScalarSchema97(BaseModel):
-    name: Optional[Name802] = None
+class ScalarSchema83(BaseModel):
+    name: Optional[Name690] = None
     value: float
 
 
-class Name803(Enum):
+class Name691(Enum):
     one_electron = "one_electron"
 
 
-class ScalarSchema98(BaseModel):
-    name: Optional[Name803] = None
+class ScalarSchema84(BaseModel):
+    name: Optional[Name691] = None
     value: float
 
 
-class Name804(Enum):
+class Name692(Enum):
     hartree = "hartree"
 
 
-class ScalarSchema99(BaseModel):
-    name: Optional[Name804] = None
+class ScalarSchema85(BaseModel):
+    name: Optional[Name692] = None
     value: float
 
 
-class Name805(Enum):
+class Name693(Enum):
     exchange = "exchange"
 
 
-class ScalarSchema100(BaseModel):
-    name: Optional[Name805] = None
+class ScalarSchema86(BaseModel):
+    name: Optional[Name693] = None
     value: float
 
 
-class Name806(Enum):
+class Name694(Enum):
     exchange_correlation = "exchange_correlation"
 
 
-class ScalarSchema101(BaseModel):
-    name: Optional[Name806] = None
+class ScalarSchema87(BaseModel):
+    name: Optional[Name694] = None
     value: float
 
 
-class Name807(Enum):
+class Name695(Enum):
     ewald = "ewald"
 
 
-class ScalarSchema102(BaseModel):
-    name: Optional[Name807] = None
+class ScalarSchema88(BaseModel):
+    name: Optional[Name695] = None
     value: float
 
 
-class Name808(Enum):
+class Name696(Enum):
     alphaZ = "alphaZ"
 
 
-class ScalarSchema103(BaseModel):
-    name: Optional[Name808] = None
+class ScalarSchema89(BaseModel):
+    name: Optional[Name696] = None
     value: float
 
 
-class Name809(Enum):
+class Name697(Enum):
     atomic_energy = "atomic_energy"
 
 
-class ScalarSchema104(BaseModel):
-    name: Optional[Name809] = None
+class ScalarSchema90(BaseModel):
+    name: Optional[Name697] = None
     value: float
 
 
-class Name810(Enum):
+class Name698(Enum):
     eigenvalues = "eigenvalues"
 
 
-class ScalarSchema105(BaseModel):
-    name: Optional[Name810] = None
+class ScalarSchema91(BaseModel):
+    name: Optional[Name698] = None
     value: float
 
 
-class Name811(Enum):
+class Name699(Enum):
     PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
 
 
-class ScalarSchema106(BaseModel):
-    name: Optional[Name811] = None
+class ScalarSchema92(BaseModel):
+    name: Optional[Name699] = None
     value: float
 
 
-class Name812(Enum):
+class Name700(Enum):
     PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
 
 
-class ScalarSchema107(BaseModel):
-    name: Optional[Name812] = None
+class ScalarSchema93(BaseModel):
+    name: Optional[Name700] = None
     value: float
 
 
-class Name813(Enum):
+class Name701(Enum):
     hartree_fock = "hartree_fock"
 
 
-class ScalarSchema108(BaseModel):
-    name: Optional[Name813] = None
+class ScalarSchema94(BaseModel):
+    name: Optional[Name701] = None
     value: float
 
 
-class Name814(Enum):
+class Name702(Enum):
     total_energy_contributions = "total_energy_contributions"
 
 
@@ -146,53 +146,53 @@ class TotalEnergyContributionsSchema(BaseModel):
     """
     product of temperature and configurational entropy
     """
-    harrisFoulkes: Optional[ScalarSchema97] = Field(None, title="scalar schema")
+    harrisFoulkes: Optional[ScalarSchema83] = Field(None, title="scalar schema")
     """
     non self-consitent energy based on an input charge density
     """
-    oneElectron: Optional[ScalarSchema98] = Field(None, title="scalar schema")
+    oneElectron: Optional[ScalarSchema84] = Field(None, title="scalar schema")
     """
     kinetic + pseudopotential energy
     """
-    hartree: Optional[ScalarSchema99] = Field(None, title="scalar schema")
+    hartree: Optional[ScalarSchema85] = Field(None, title="scalar schema")
     """
     energy due to coulomb potential
     """
-    exchange: Optional[ScalarSchema100] = Field(None, title="scalar schema")
+    exchange: Optional[ScalarSchema86] = Field(None, title="scalar schema")
     """
     exchange energy
     """
-    exchangeCorrelation: Optional[ScalarSchema101] = Field(None, title="scalar schema")
+    exchangeCorrelation: Optional[ScalarSchema87] = Field(None, title="scalar schema")
     """
     exchange and correlation energy per particle
     """
-    ewald: Optional[ScalarSchema102] = Field(None, title="scalar schema")
+    ewald: Optional[ScalarSchema88] = Field(None, title="scalar schema")
     """
     summation of interaction energies at long length scales due to coloumbic interactions
     """
-    alphaZ: Optional[ScalarSchema103] = Field(None, title="scalar schema")
+    alphaZ: Optional[ScalarSchema89] = Field(None, title="scalar schema")
     """
     divergent electrostatic ion interaction in compensating electron gas
     """
-    atomicEnergy: Optional[ScalarSchema104] = Field(None, title="scalar schema")
+    atomicEnergy: Optional[ScalarSchema90] = Field(None, title="scalar schema")
     """
     kinetic energy of wavefunctions in the atomic limit
     """
-    eigenvalues: Optional[ScalarSchema105] = Field(None, title="scalar schema")
+    eigenvalues: Optional[ScalarSchema91] = Field(None, title="scalar schema")
     """
     sum of one electron energies of kinetic, electrostatic, and exchange correlation
     """
-    PAWDoubleCounting2: Optional[ScalarSchema106] = Field(None, title="scalar schema")
+    PAWDoubleCounting2: Optional[ScalarSchema92] = Field(None, title="scalar schema")
     """
     double counting correction 2
     """
-    PAWDoubleCounting3: Optional[ScalarSchema107] = Field(None, title="scalar schema")
+    PAWDoubleCounting3: Optional[ScalarSchema93] = Field(None, title="scalar schema")
     """
     double counting correction 3
     """
-    hartreeFock: Optional[ScalarSchema108] = Field(None, title="scalar schema")
+    hartreeFock: Optional[ScalarSchema94] = Field(None, title="scalar schema")
     """
     hartree-fock contribution
     """
-    name: Optional[Name814] = None
+    name: Optional[Name702] = 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 Units337(Enum):
+class Units295(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[Units337] = None
+    units: Optional[Units295] = 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 Units217(Enum):
+class Units181(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ElectronAffinitySchema(BaseModel):
     name: Name
-    units: Union[Units, Units217]
+    units: Union[Units, Units181]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units224(Enum):
+class Units188(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FermiEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units224]
+    units: Union[Units, Units188]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units226(Enum):
+class Units190(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FormationEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units226]
+    units: Union[Units, Units190]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units243(Enum):
+class Units207(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class IonizationPotentialSchema(BaseModel):
     name: Name
-    units: Union[Units, Units243]
+    units: Union[Units, Units207]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units276(Enum):
+class Units240(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ReactionEnergyBarrierSchema(BaseModel):
     name: Name
-    units: Union[Units, Units276]
+    units: Union[Units, Units240]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units322(Enum):
+class Units280(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class SurfaceEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units322]
+    units: Union[Units, Units280]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units325(Enum):
+class Units283(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class TotalEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units325]
+    units: Union[Units, Units283]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units335(Enum):
+class Units293(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ValenceBandOffsetSchema(BaseModel):
     name: Name
-    units: Union[Units, Units335]
+    units: Union[Units, Units293]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units343(Enum):
+class Units301(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ZeroPointEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units343]
+    units: Union[Units, Units301]
     value: float

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

@@ -37,12 +37,12 @@ class FunctionalGroupPatternSchema(BaseModel):
     """
 
 
-class Name614(Enum):
+class Name518(Enum):
     ring = "ring"
 
 
 class RingPatternSchema(BaseModel):
-    name: Optional[Name614] = None
+    name: Optional[Name518] = 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 Name615(Enum):
+class Name519(Enum):
     special_bond = "special_bond"
 
 
 class SpecialBondPatternSchema(BaseModel):
-    name: Optional[Name615] = None
+    name: Optional[Name519] = None
     atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
     """
     array of objects containing integer id each