mat3ra-esse 2025.5.16.post1__py3-none-any.whl → 2025.5.17.post0__py3-none-any.whl

mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py

@@ -131,13 +131,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value13(Enum):
+class Value23(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value13]
+    value: Union[Value, Value23]
     """
     All elements, including extra elements
     """
@@ -285,30 +285,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name24(Enum):
+class Name64(Enum):
     density = "density"
 
 
-class Units16(Enum):
+class Units31(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units16] = None
+    units: Optional[Units31] = None
     value: float
 
 
-class Units17(Enum):
+class Units32(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units17] = None
+    units: Optional[Units32] = None
     value: float
 
 
-class Name25(Enum):
+class Name65(Enum):
     symmetry = "symmetry"
 
 
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name26(Enum):
+class Name66(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name27(Enum):
+class Name67(Enum):
     p_norm = "p-norm"
 
 
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name28(Enum):
+class Name68(Enum):
     inchi = "inchi"
 
 
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name29(Enum):
+class Name69(Enum):
     inchi_key = "inchi_key"
 
 
@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name30(Enum):
+class Name70(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name30
+    name: Name70
     """
     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 Name36(Enum):
+class Name76(Enum):
     density = "density"
 
 
-class Units22(Enum):
+class Units37(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units22] = None
+    units: Optional[Units37] = None
     value: float
 
 
-class Units23(Enum):
+class Units38(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units23] = None
+    units: Optional[Units38] = None
     value: float
 
 
-class Name37(Enum):
+class Name77(Enum):
     symmetry = "symmetry"
 
 
@@ -67,7 +67,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name38(Enum):
+class Name78(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -80,7 +80,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name39(Enum):
+class Name79(Enum):
     p_norm = "p-norm"
 
 
@@ -93,7 +93,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name40(Enum):
+class Name80(Enum):
     inchi = "inchi"
 
 
@@ -102,7 +102,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name41(Enum):
+class Name81(Enum):
     inchi_key = "inchi_key"
 
 
@@ -135,5 +135,5 @@ class DerivedPropertiesSchema(
     ] = Field(..., discriminator="name")
 
 
-class DerivedPropertiesSchema3(RootModel[List[DerivedPropertiesSchema]]):
+class DerivedPropertiesSchema8(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 Units20(Enum):
+class Units35(Enum):
     states_unitcell = "states/unitcell"
 
 
@@ -48,7 +48,7 @@ class AxisSchema10(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units20] = None
+    units: Optional[Units35] = 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 Units48(Enum):
+class Units72(Enum):
     cm_1 = "cm-1"
     THz = "THz"
     meV = "meV"
@@ -45,7 +45,7 @@ class AxisSchema12(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units48] = None
+    units: Optional[Units72] = 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 Units50(Enum):
+class Units74(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[Units50] = None
+    units: Optional[Units74] = 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 Name98(Enum):
+class Name162(Enum):
     harris_foulkes = "harris_foulkes"
 
 
-class ScalarSchema9(BaseModel):
-    name: Optional[Name98] = None
+class ScalarSchema17(BaseModel):
+    name: Optional[Name162] = None
     value: float
 
 
-class Name99(Enum):
+class Name163(Enum):
     one_electron = "one_electron"
 
 
-class ScalarSchema10(BaseModel):
-    name: Optional[Name99] = None
+class ScalarSchema18(BaseModel):
+    name: Optional[Name163] = None
     value: float
 
 
-class Name100(Enum):
+class Name164(Enum):
     hartree = "hartree"
 
 
-class ScalarSchema11(BaseModel):
-    name: Optional[Name100] = None
+class ScalarSchema19(BaseModel):
+    name: Optional[Name164] = None
     value: float
 
 
-class Name101(Enum):
+class Name165(Enum):
     exchange = "exchange"
 
 
-class ScalarSchema12(BaseModel):
-    name: Optional[Name101] = None
+class ScalarSchema20(BaseModel):
+    name: Optional[Name165] = None
     value: float
 
 
-class Name102(Enum):
+class Name166(Enum):
     exchange_correlation = "exchange_correlation"
 
 
-class ScalarSchema13(BaseModel):
-    name: Optional[Name102] = None
+class ScalarSchema21(BaseModel):
+    name: Optional[Name166] = None
     value: float
 
 
-class Name103(Enum):
+class Name167(Enum):
     ewald = "ewald"
 
 
-class ScalarSchema14(BaseModel):
-    name: Optional[Name103] = None
+class ScalarSchema22(BaseModel):
+    name: Optional[Name167] = None
     value: float
 
 
-class Name104(Enum):
+class Name168(Enum):
     alphaZ = "alphaZ"
 
 
-class ScalarSchema15(BaseModel):
-    name: Optional[Name104] = None
+class ScalarSchema23(BaseModel):
+    name: Optional[Name168] = None
     value: float
 
 
-class Name105(Enum):
+class Name169(Enum):
     atomic_energy = "atomic_energy"
 
 
-class ScalarSchema16(BaseModel):
-    name: Optional[Name105] = None
+class ScalarSchema24(BaseModel):
+    name: Optional[Name169] = None
     value: float
 
 
-class Name106(Enum):
+class Name170(Enum):
     eigenvalues = "eigenvalues"
 
 
-class ScalarSchema17(BaseModel):
-    name: Optional[Name106] = None
+class ScalarSchema25(BaseModel):
+    name: Optional[Name170] = None
     value: float
 
 
-class Name107(Enum):
+class Name171(Enum):
     PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
 
 
-class ScalarSchema18(BaseModel):
-    name: Optional[Name107] = None
+class ScalarSchema26(BaseModel):
+    name: Optional[Name171] = None
     value: float
 
 
-class Name108(Enum):
+class Name172(Enum):
     PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
 
 
-class ScalarSchema19(BaseModel):
-    name: Optional[Name108] = None
+class ScalarSchema27(BaseModel):
+    name: Optional[Name172] = None
     value: float
 
 
-class Name109(Enum):
+class Name173(Enum):
     hartree_fock = "hartree_fock"
 
 
-class ScalarSchema20(BaseModel):
-    name: Optional[Name109] = None
+class ScalarSchema28(BaseModel):
+    name: Optional[Name173] = None
     value: float
 
 
-class Name110(Enum):
+class Name174(Enum):
     total_energy_contributions = "total_energy_contributions"
 
 
@@ -146,53 +146,53 @@ class TotalEnergyContributionsSchema(BaseModel):
     """
     product of temperature and configurational entropy
     """
-    harrisFoulkes: Optional[ScalarSchema9] = Field(None, title="scalar schema")
+    harrisFoulkes: Optional[ScalarSchema17] = Field(None, title="scalar schema")
     """
     non self-consitent energy based on an input charge density
     """
-    oneElectron: Optional[ScalarSchema10] = Field(None, title="scalar schema")
+    oneElectron: Optional[ScalarSchema18] = Field(None, title="scalar schema")
     """
     kinetic + pseudopotential energy
     """
-    hartree: Optional[ScalarSchema11] = Field(None, title="scalar schema")
+    hartree: Optional[ScalarSchema19] = Field(None, title="scalar schema")
     """
     energy due to coulomb potential
     """
-    exchange: Optional[ScalarSchema12] = Field(None, title="scalar schema")
+    exchange: Optional[ScalarSchema20] = Field(None, title="scalar schema")
     """
     exchange energy
     """
-    exchangeCorrelation: Optional[ScalarSchema13] = Field(None, title="scalar schema")
+    exchangeCorrelation: Optional[ScalarSchema21] = Field(None, title="scalar schema")
     """
     exchange and correlation energy per particle
     """
-    ewald: Optional[ScalarSchema14] = Field(None, title="scalar schema")
+    ewald: Optional[ScalarSchema22] = Field(None, title="scalar schema")
     """
     summation of interaction energies at long length scales due to coloumbic interactions
     """
-    alphaZ: Optional[ScalarSchema15] = Field(None, title="scalar schema")
+    alphaZ: Optional[ScalarSchema23] = Field(None, title="scalar schema")
     """
     divergent electrostatic ion interaction in compensating electron gas
     """
-    atomicEnergy: Optional[ScalarSchema16] = Field(None, title="scalar schema")
+    atomicEnergy: Optional[ScalarSchema24] = Field(None, title="scalar schema")
     """
     kinetic energy of wavefunctions in the atomic limit
     """
-    eigenvalues: Optional[ScalarSchema17] = Field(None, title="scalar schema")
+    eigenvalues: Optional[ScalarSchema25] = Field(None, title="scalar schema")
     """
     sum of one electron energies of kinetic, electrostatic, and exchange correlation
     """
-    PAWDoubleCounting2: Optional[ScalarSchema18] = Field(None, title="scalar schema")
+    PAWDoubleCounting2: Optional[ScalarSchema26] = Field(None, title="scalar schema")
     """
     double counting correction 2
     """
-    PAWDoubleCounting3: Optional[ScalarSchema19] = Field(None, title="scalar schema")
+    PAWDoubleCounting3: Optional[ScalarSchema27] = Field(None, title="scalar schema")
     """
     double counting correction 3
     """
-    hartreeFock: Optional[ScalarSchema20] = Field(None, title="scalar schema")
+    hartreeFock: Optional[ScalarSchema28] = Field(None, title="scalar schema")
     """
     hartree-fock contribution
     """
-    name: Optional[Name110] = None
+    name: Optional[Name174] = 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 Units67(Enum):
+class Units91(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[Units67] = None
+    units: Optional[Units91] = 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 Units25(Enum):
+class Units40(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ElectronAffinitySchema(BaseModel):
     name: Name
-    units: Union[Units, Units25]
+    units: Union[Units, Units40]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units32(Enum):
+class Units47(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FermiEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units32]
+    units: Union[Units, Units47]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units34(Enum):
+class Units49(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FormationEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units34]
+    units: Union[Units, Units49]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units42(Enum):
+class Units57(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class IonizationPotentialSchema(BaseModel):
     name: Name
-    units: Union[Units, Units42]
+    units: Union[Units, Units57]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units54(Enum):
+class Units78(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ReactionEnergyBarrierSchema(BaseModel):
     name: Name
-    units: Union[Units, Units54]
+    units: Union[Units, Units78]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units58(Enum):
+class Units82(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class SurfaceEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units58]
+    units: Union[Units, Units82]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units61(Enum):
+class Units85(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class TotalEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units61]
+    units: Union[Units, Units85]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units65(Enum):
+class Units89(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ValenceBandOffsetSchema(BaseModel):
     name: Name
-    units: Union[Units, Units65]
+    units: Union[Units, Units89]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units70(Enum):
+class Units94(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ZeroPointEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units70]
+    units: Union[Units, Units94]
     value: float

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

@@ -37,12 +37,12 @@ class FunctionalGroupPatternSchema(BaseModel):
     """
 
 
-class Name78(Enum):
+class Name118(Enum):
     ring = "ring"
 
 
 class RingPatternSchema(BaseModel):
-    name: Optional[Name78] = 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 Name79(Enum):
+class Name119(Enum):
     special_bond = "special_bond"
 
 
 class SpecialBondPatternSchema(BaseModel):
-    name: Optional[Name79] = 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 Units39(Enum):
+class Units54(Enum):
     eV = "eV"
     Ry = "Ry"
     hartree = "hartree"
 
 
 class Electronic(BaseModel):
-    units: Optional[Units39] = None
+    units: Optional[Units54] = None
     """
     units for force tolerance
     """

{mat3ra_esse-2025.5.16.post1.dist-info → mat3ra_esse-2025.5.17.post0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mat3ra-esse
-Version: 2025.5.16.post1
+Version: 2025.5.17.post0
 Summary: Excellent Source of Schemas and Examples.
 Author-email: "Exabyte Inc." <info@mat3ra.com>
 License: # LICENSE