mat3ra-esse 2025.5.17.post1__py3-none-any.whl → 2025.6.5.post0__py3-none-any.whl

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 Units50(Enum):
+class Units26(Enum):
     states_unitcell = "states/unitcell"
 
 
@@ -48,7 +48,7 @@ class AxisSchema10(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units50] = 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 Units78(Enum):
+class Units60(Enum):
     cm_1 = "cm-1"
     THz = "THz"
     meV = "meV"
@@ -45,7 +45,7 @@ class AxisSchema12(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units78] = None
+    units: Optional[Units60] = 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 Units80(Enum):
+class Units62(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[Units80] = None
+    units: Optional[Units62] = 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 Name178(Enum):
+class Name186(Enum):
     harris_foulkes = "harris_foulkes"
 
 
-class ScalarSchema19(BaseModel):
-    name: Optional[Name178] = None
+class ScalarSchema20(BaseModel):
+    name: Optional[Name186] = None
     value: float
 
 
-class Name179(Enum):
+class Name187(Enum):
     one_electron = "one_electron"
 
 
-class ScalarSchema20(BaseModel):
-    name: Optional[Name179] = None
+class ScalarSchema21(BaseModel):
+    name: Optional[Name187] = None
     value: float
 
 
-class Name180(Enum):
+class Name188(Enum):
     hartree = "hartree"
 
 
-class ScalarSchema21(BaseModel):
-    name: Optional[Name180] = None
+class ScalarSchema22(BaseModel):
+    name: Optional[Name188] = None
     value: float
 
 
-class Name181(Enum):
+class Name189(Enum):
     exchange = "exchange"
 
 
-class ScalarSchema22(BaseModel):
-    name: Optional[Name181] = None
+class ScalarSchema23(BaseModel):
+    name: Optional[Name189] = None
     value: float
 
 
-class Name182(Enum):
+class Name190(Enum):
     exchange_correlation = "exchange_correlation"
 
 
-class ScalarSchema23(BaseModel):
-    name: Optional[Name182] = None
+class ScalarSchema24(BaseModel):
+    name: Optional[Name190] = None
     value: float
 
 
-class Name183(Enum):
+class Name191(Enum):
     ewald = "ewald"
 
 
-class ScalarSchema24(BaseModel):
-    name: Optional[Name183] = None
+class ScalarSchema25(BaseModel):
+    name: Optional[Name191] = None
     value: float
 
 
-class Name184(Enum):
+class Name192(Enum):
     alphaZ = "alphaZ"
 
 
-class ScalarSchema25(BaseModel):
-    name: Optional[Name184] = None
+class ScalarSchema26(BaseModel):
+    name: Optional[Name192] = None
     value: float
 
 
-class Name185(Enum):
+class Name193(Enum):
     atomic_energy = "atomic_energy"
 
 
-class ScalarSchema26(BaseModel):
-    name: Optional[Name185] = None
+class ScalarSchema27(BaseModel):
+    name: Optional[Name193] = None
     value: float
 
 
-class Name186(Enum):
+class Name194(Enum):
     eigenvalues = "eigenvalues"
 
 
-class ScalarSchema27(BaseModel):
-    name: Optional[Name186] = None
+class ScalarSchema28(BaseModel):
+    name: Optional[Name194] = None
     value: float
 
 
-class Name187(Enum):
+class Name195(Enum):
     PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
 
 
-class ScalarSchema28(BaseModel):
-    name: Optional[Name187] = None
+class ScalarSchema29(BaseModel):
+    name: Optional[Name195] = None
     value: float
 
 
-class Name188(Enum):
+class Name196(Enum):
     PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
 
 
-class ScalarSchema29(BaseModel):
-    name: Optional[Name188] = None
+class ScalarSchema30(BaseModel):
+    name: Optional[Name196] = None
     value: float
 
 
-class Name189(Enum):
+class Name197(Enum):
     hartree_fock = "hartree_fock"
 
 
-class ScalarSchema30(BaseModel):
-    name: Optional[Name189] = None
+class ScalarSchema31(BaseModel):
+    name: Optional[Name197] = None
     value: float
 
 
-class Name190(Enum):
+class Name198(Enum):
     total_energy_contributions = "total_energy_contributions"
 
 
@@ -146,53 +146,53 @@ class TotalEnergyContributionsSchema(BaseModel):
     """
     product of temperature and configurational entropy
     """
-    harrisFoulkes: Optional[ScalarSchema19] = Field(None, title="scalar schema")
+    harrisFoulkes: Optional[ScalarSchema20] = Field(None, title="scalar schema")
     """
     non self-consitent energy based on an input charge density
     """
-    oneElectron: Optional[ScalarSchema20] = Field(None, title="scalar schema")
+    oneElectron: Optional[ScalarSchema21] = Field(None, title="scalar schema")
     """
     kinetic + pseudopotential energy
     """
-    hartree: Optional[ScalarSchema21] = Field(None, title="scalar schema")
+    hartree: Optional[ScalarSchema22] = Field(None, title="scalar schema")
     """
     energy due to coulomb potential
     """
-    exchange: Optional[ScalarSchema22] = Field(None, title="scalar schema")
+    exchange: Optional[ScalarSchema23] = Field(None, title="scalar schema")
     """
     exchange energy
     """
-    exchangeCorrelation: Optional[ScalarSchema23] = Field(None, title="scalar schema")
+    exchangeCorrelation: Optional[ScalarSchema24] = Field(None, title="scalar schema")
     """
     exchange and correlation energy per particle
     """
-    ewald: Optional[ScalarSchema24] = Field(None, title="scalar schema")
+    ewald: Optional[ScalarSchema25] = Field(None, title="scalar schema")
     """
     summation of interaction energies at long length scales due to coloumbic interactions
     """
-    alphaZ: Optional[ScalarSchema25] = Field(None, title="scalar schema")
+    alphaZ: Optional[ScalarSchema26] = Field(None, title="scalar schema")
     """
     divergent electrostatic ion interaction in compensating electron gas
     """
-    atomicEnergy: Optional[ScalarSchema26] = Field(None, title="scalar schema")
+    atomicEnergy: Optional[ScalarSchema27] = Field(None, title="scalar schema")
     """
     kinetic energy of wavefunctions in the atomic limit
     """
-    eigenvalues: Optional[ScalarSchema27] = Field(None, title="scalar schema")
+    eigenvalues: Optional[ScalarSchema28] = Field(None, title="scalar schema")
     """
     sum of one electron energies of kinetic, electrostatic, and exchange correlation
     """
-    PAWDoubleCounting2: Optional[ScalarSchema28] = Field(None, title="scalar schema")
+    PAWDoubleCounting2: Optional[ScalarSchema29] = Field(None, title="scalar schema")
     """
     double counting correction 2
     """
-    PAWDoubleCounting3: Optional[ScalarSchema29] = Field(None, title="scalar schema")
+    PAWDoubleCounting3: Optional[ScalarSchema30] = Field(None, title="scalar schema")
     """
     double counting correction 3
     """
-    hartreeFock: Optional[ScalarSchema30] = Field(None, title="scalar schema")
+    hartreeFock: Optional[ScalarSchema31] = Field(None, title="scalar schema")
     """
     hartree-fock contribution
     """
-    name: Optional[Name190] = None
+    name: Optional[Name198] = 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 Units97(Enum):
+class Units100(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[Units97] = None
+    units: Optional[Units100] = 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 Units55(Enum):
+class Units31(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ElectronAffinitySchema(BaseModel):
     name: Name
-    units: Union[Units, Units55]
+    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 Units62(Enum):
+class Units38(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FermiEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units62]
+    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 Units64(Enum):
+class Units40(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FormationEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units64]
+    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 Units72(Enum):
+class Units51(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class IonizationPotentialSchema(BaseModel):
     name: Name
-    units: Union[Units, Units72]
+    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 Units84(Enum):
+class Units66(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ReactionEnergyBarrierSchema(BaseModel):
     name: Name
-    units: Union[Units, Units84]
+    units: Union[Units, Units66]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units88(Enum):
+class Units91(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class SurfaceEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units88]
+    units: Union[Units, Units91]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units91(Enum):
+class Units94(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class TotalEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units91]
+    units: Union[Units, Units94]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units95(Enum):
+class Units98(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ValenceBandOffsetSchema(BaseModel):
     name: Name
-    units: Union[Units, Units95]
+    units: Union[Units, Units98]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units100(Enum):
+class Units103(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ZeroPointEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units100]
+    units: Union[Units, Units103]
     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 Name158(Enum):
+class Name110(Enum):
     ring = "ring"
 
 
 class RingPatternSchema(BaseModel):
-    name: Optional[Name158] = None
+    name: Optional[Name110] = 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 Name159(Enum):
+class Name111(Enum):
     special_bond = "special_bond"
 
 
 class SpecialBondPatternSchema(BaseModel):
-    name: Optional[Name159] = None
+    name: Optional[Name111] = 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 Units69(Enum):
+class Units48(Enum):
     eV = "eV"
     Ry = "Ry"
     hartree = "hartree"
 
 
 class Electronic(BaseModel):
-    units: Optional[Units69] = None
+    units: Optional[Units48] = None
     """
     units for force tolerance
     """

{mat3ra_esse-2025.5.17.post1.dist-info → mat3ra_esse-2025.6.5.post0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mat3ra-esse
-Version: 2025.5.17.post1
+Version: 2025.6.5.post0
 Summary: Excellent Source of Schemas and Examples.
 Author-email: "Exabyte Inc." <info@mat3ra.com>
 License: # LICENSE