mat3ra-esse 2025.5.17.post1__py3-none-any.whl → 2025.5.17.post2__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 Value33(Enum):
+class Value41(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value33]
+    value: Union[Value, Value41]
     """
     All elements, including extra elements
     """
@@ -285,30 +285,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name104(Enum):
+class Name136(Enum):
     density = "density"
 
 
-class Units46(Enum):
+class Units58(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units46] = None
+    units: Optional[Units58] = None
     value: float
 
 
-class Units47(Enum):
+class Units59(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units47] = None
+    units: Optional[Units59] = None
     value: float
 
 
-class Name105(Enum):
+class Name137(Enum):
     symmetry = "symmetry"
 
 
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name106(Enum):
+class Name138(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name107(Enum):
+class Name139(Enum):
     p_norm = "p-norm"
 
 
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name108(Enum):
+class Name140(Enum):
     inchi = "inchi"
 
 
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name109(Enum):
+class Name141(Enum):
     inchi_key = "inchi_key"
 
 
@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name110(Enum):
+class Name142(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -455,7 +455,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name110
+    name: Name142
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """
@@ -559,13 +559,9 @@ class SlabConfigurationSchema(BaseModel):
     """
     use_conventional_cell: Optional[bool] = Field(True, title="Use Conventional Cell")
     """
-    Whether to use conventional cell
+    Whether to use conventional cell when generating the slab.
     """
-    use_orthogonal_z: Optional[bool] = Field(False, title="Use Orthogonal Z")
+    use_orthogonal_z: Optional[bool] = Field(True, title="Use Orthogonal Z")
     """
-    Whether to make z-axis orthogonal
-    """
-    make_primitive: Optional[bool] = Field(False, title="Make Primitive")
-    """
-    Whether to make the slab primitive
+    Whether to make vector c orthogonal to ab plane for the slab cell.
     """

mat3ra/esse/models/properties_directory/derived_properties.py

@@ -24,30 +24,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name116(Enum):
+class Name148(Enum):
     density = "density"
 
 
-class Units52(Enum):
+class Units64(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units52] = None
+    units: Optional[Units64] = None
     value: float
 
 
-class Units53(Enum):
+class Units65(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units53] = None
+    units: Optional[Units65] = None
     value: float
 
 
-class Name117(Enum):
+class Name149(Enum):
     symmetry = "symmetry"
 
 
@@ -67,7 +67,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name118(Enum):
+class Name150(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -80,7 +80,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name119(Enum):
+class Name151(Enum):
     p_norm = "p-norm"
 
 
@@ -93,7 +93,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name120(Enum):
+class Name152(Enum):
     inchi = "inchi"
 
 
@@ -102,7 +102,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name121(Enum):
+class Name153(Enum):
     inchi_key = "inchi_key"
 
 
@@ -135,5 +135,5 @@ class DerivedPropertiesSchema(
     ] = Field(..., discriminator="name")
 
 
-class DerivedPropertiesSchema13(RootModel[List[DerivedPropertiesSchema]]):
+class DerivedPropertiesSchema17(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 Units50(Enum):
+class Units62(Enum):
     states_unitcell = "states/unitcell"
 
 
@@ -48,7 +48,7 @@ class AxisSchema10(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units50] = None
+    units: Optional[Units62] = 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 Units90(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[Units90] = 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 Units92(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[Units92] = 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 Name242(Enum):
     harris_foulkes = "harris_foulkes"
 
 
-class ScalarSchema19(BaseModel):
-    name: Optional[Name178] = None
+class ScalarSchema27(BaseModel):
+    name: Optional[Name242] = None
     value: float
 
 
-class Name179(Enum):
+class Name243(Enum):
     one_electron = "one_electron"
 
 
-class ScalarSchema20(BaseModel):
-    name: Optional[Name179] = None
+class ScalarSchema28(BaseModel):
+    name: Optional[Name243] = None
     value: float
 
 
-class Name180(Enum):
+class Name244(Enum):
     hartree = "hartree"
 
 
-class ScalarSchema21(BaseModel):
-    name: Optional[Name180] = None
+class ScalarSchema29(BaseModel):
+    name: Optional[Name244] = None
     value: float
 
 
-class Name181(Enum):
+class Name245(Enum):
     exchange = "exchange"
 
 
-class ScalarSchema22(BaseModel):
-    name: Optional[Name181] = None
+class ScalarSchema30(BaseModel):
+    name: Optional[Name245] = None
     value: float
 
 
-class Name182(Enum):
+class Name246(Enum):
     exchange_correlation = "exchange_correlation"
 
 
-class ScalarSchema23(BaseModel):
-    name: Optional[Name182] = None
+class ScalarSchema31(BaseModel):
+    name: Optional[Name246] = None
     value: float
 
 
-class Name183(Enum):
+class Name247(Enum):
     ewald = "ewald"
 
 
-class ScalarSchema24(BaseModel):
-    name: Optional[Name183] = None
+class ScalarSchema32(BaseModel):
+    name: Optional[Name247] = None
     value: float
 
 
-class Name184(Enum):
+class Name248(Enum):
     alphaZ = "alphaZ"
 
 
-class ScalarSchema25(BaseModel):
-    name: Optional[Name184] = None
+class ScalarSchema33(BaseModel):
+    name: Optional[Name248] = None
     value: float
 
 
-class Name185(Enum):
+class Name249(Enum):
     atomic_energy = "atomic_energy"
 
 
-class ScalarSchema26(BaseModel):
-    name: Optional[Name185] = None
+class ScalarSchema34(BaseModel):
+    name: Optional[Name249] = None
     value: float
 
 
-class Name186(Enum):
+class Name250(Enum):
     eigenvalues = "eigenvalues"
 
 
-class ScalarSchema27(BaseModel):
-    name: Optional[Name186] = None
+class ScalarSchema35(BaseModel):
+    name: Optional[Name250] = None
     value: float
 
 
-class Name187(Enum):
+class Name251(Enum):
     PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
 
 
-class ScalarSchema28(BaseModel):
-    name: Optional[Name187] = None
+class ScalarSchema36(BaseModel):
+    name: Optional[Name251] = None
     value: float
 
 
-class Name188(Enum):
+class Name252(Enum):
     PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
 
 
-class ScalarSchema29(BaseModel):
-    name: Optional[Name188] = None
+class ScalarSchema37(BaseModel):
+    name: Optional[Name252] = None
     value: float
 
 
-class Name189(Enum):
+class Name253(Enum):
     hartree_fock = "hartree_fock"
 
 
-class ScalarSchema30(BaseModel):
-    name: Optional[Name189] = None
+class ScalarSchema38(BaseModel):
+    name: Optional[Name253] = None
     value: float
 
 
-class Name190(Enum):
+class Name254(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[ScalarSchema27] = 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[ScalarSchema28] = Field(None, title="scalar schema")
     """
     kinetic + pseudopotential energy
     """
-    hartree: Optional[ScalarSchema21] = Field(None, title="scalar schema")
+    hartree: Optional[ScalarSchema29] = Field(None, title="scalar schema")
     """
     energy due to coulomb potential
     """
-    exchange: Optional[ScalarSchema22] = Field(None, title="scalar schema")
+    exchange: Optional[ScalarSchema30] = Field(None, title="scalar schema")
     """
     exchange energy
     """
-    exchangeCorrelation: Optional[ScalarSchema23] = Field(None, title="scalar schema")
+    exchangeCorrelation: Optional[ScalarSchema31] = Field(None, title="scalar schema")
     """
     exchange and correlation energy per particle
     """
-    ewald: Optional[ScalarSchema24] = Field(None, title="scalar schema")
+    ewald: Optional[ScalarSchema32] = 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[ScalarSchema33] = Field(None, title="scalar schema")
     """
     divergent electrostatic ion interaction in compensating electron gas
     """
-    atomicEnergy: Optional[ScalarSchema26] = Field(None, title="scalar schema")
+    atomicEnergy: Optional[ScalarSchema34] = Field(None, title="scalar schema")
     """
     kinetic energy of wavefunctions in the atomic limit
     """
-    eigenvalues: Optional[ScalarSchema27] = Field(None, title="scalar schema")
+    eigenvalues: Optional[ScalarSchema35] = 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[ScalarSchema36] = Field(None, title="scalar schema")
     """
     double counting correction 2
     """
-    PAWDoubleCounting3: Optional[ScalarSchema29] = Field(None, title="scalar schema")
+    PAWDoubleCounting3: Optional[ScalarSchema37] = Field(None, title="scalar schema")
     """
     double counting correction 3
     """
-    hartreeFock: Optional[ScalarSchema30] = Field(None, title="scalar schema")
+    hartreeFock: Optional[ScalarSchema38] = Field(None, title="scalar schema")
     """
     hartree-fock contribution
     """
-    name: Optional[Name190] = None
+    name: Optional[Name254] = 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 Units121(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[Units121] = 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 Units67(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ElectronAffinitySchema(BaseModel):
     name: Name
-    units: Union[Units, Units55]
+    units: Union[Units, Units67]
     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 Units74(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FermiEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units62]
+    units: Union[Units, Units74]
     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 Units76(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FormationEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units64]
+    units: Union[Units, Units76]
     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 Units84(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class IonizationPotentialSchema(BaseModel):
     name: Name
-    units: Union[Units, Units72]
+    units: Union[Units, Units84]
     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 Units96(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ReactionEnergyBarrierSchema(BaseModel):
     name: Name
-    units: Union[Units, Units84]
+    units: Union[Units, Units96]
     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 Units112(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class SurfaceEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units88]
+    units: Union[Units, Units112]
     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 Units115(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class TotalEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units91]
+    units: Union[Units, Units115]
     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 Units119(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ValenceBandOffsetSchema(BaseModel):
     name: Name
-    units: Union[Units, Units95]
+    units: Union[Units, Units119]
     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 Units124(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ZeroPointEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units100]
+    units: Union[Units, Units124]
     value: float

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

@@ -37,12 +37,12 @@ class FunctionalGroupPatternSchema(BaseModel):
     """
 
 
-class Name158(Enum):
+class Name190(Enum):
     ring = "ring"
 
 
 class RingPatternSchema(BaseModel):
-    name: Optional[Name158] = None
+    name: Optional[Name190] = 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 Name191(Enum):
     special_bond = "special_bond"
 
 
 class SpecialBondPatternSchema(BaseModel):
-    name: Optional[Name159] = None
+    name: Optional[Name191] = 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 Units81(Enum):
     eV = "eV"
     Ry = "Ry"
     hartree = "hartree"
 
 
 class Electronic(BaseModel):
-    units: Optional[Units69] = None
+    units: Optional[Units81] = None
     """
     units for force tolerance
     """