mat3ra-esse 2025.7.1.post0__py3-none-any.whl → 2025.7.29.post0__py3-none-any.whl

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

@@ -19,115 +19,115 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class Name226(Enum):
+class Name802(Enum):
     harris_foulkes = "harris_foulkes"
 
 
-class ScalarSchema25(BaseModel):
-    name: Optional[Name226] = None
+class ScalarSchema97(BaseModel):
+    name: Optional[Name802] = None
     value: float
 
 
-class Name227(Enum):
+class Name803(Enum):
     one_electron = "one_electron"
 
 
-class ScalarSchema26(BaseModel):
-    name: Optional[Name227] = None
+class ScalarSchema98(BaseModel):
+    name: Optional[Name803] = None
     value: float
 
 
-class Name228(Enum):
+class Name804(Enum):
     hartree = "hartree"
 
 
-class ScalarSchema27(BaseModel):
-    name: Optional[Name228] = None
+class ScalarSchema99(BaseModel):
+    name: Optional[Name804] = None
     value: float
 
 
-class Name229(Enum):
+class Name805(Enum):
     exchange = "exchange"
 
 
-class ScalarSchema28(BaseModel):
-    name: Optional[Name229] = None
+class ScalarSchema100(BaseModel):
+    name: Optional[Name805] = None
     value: float
 
 
-class Name230(Enum):
+class Name806(Enum):
     exchange_correlation = "exchange_correlation"
 
 
-class ScalarSchema29(BaseModel):
-    name: Optional[Name230] = None
+class ScalarSchema101(BaseModel):
+    name: Optional[Name806] = None
     value: float
 
 
-class Name231(Enum):
+class Name807(Enum):
     ewald = "ewald"
 
 
-class ScalarSchema30(BaseModel):
-    name: Optional[Name231] = None
+class ScalarSchema102(BaseModel):
+    name: Optional[Name807] = None
     value: float
 
 
-class Name232(Enum):
+class Name808(Enum):
     alphaZ = "alphaZ"
 
 
-class ScalarSchema31(BaseModel):
-    name: Optional[Name232] = None
+class ScalarSchema103(BaseModel):
+    name: Optional[Name808] = None
     value: float
 
 
-class Name233(Enum):
+class Name809(Enum):
     atomic_energy = "atomic_energy"
 
 
-class ScalarSchema32(BaseModel):
-    name: Optional[Name233] = None
+class ScalarSchema104(BaseModel):
+    name: Optional[Name809] = None
     value: float
 
 
-class Name234(Enum):
+class Name810(Enum):
     eigenvalues = "eigenvalues"
 
 
-class ScalarSchema33(BaseModel):
-    name: Optional[Name234] = None
+class ScalarSchema105(BaseModel):
+    name: Optional[Name810] = None
     value: float
 
 
-class Name235(Enum):
+class Name811(Enum):
     PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
 
 
-class ScalarSchema34(BaseModel):
-    name: Optional[Name235] = None
+class ScalarSchema106(BaseModel):
+    name: Optional[Name811] = None
     value: float
 
 
-class Name236(Enum):
+class Name812(Enum):
     PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
 
 
-class ScalarSchema35(BaseModel):
-    name: Optional[Name236] = None
+class ScalarSchema107(BaseModel):
+    name: Optional[Name812] = None
     value: float
 
 
-class Name237(Enum):
+class Name813(Enum):
     hartree_fock = "hartree_fock"
 
 
-class ScalarSchema36(BaseModel):
-    name: Optional[Name237] = None
+class ScalarSchema108(BaseModel):
+    name: Optional[Name813] = None
     value: float
 
 
-class Name238(Enum):
+class Name814(Enum):
     total_energy_contributions = "total_energy_contributions"
 
 
@@ -146,53 +146,53 @@ class TotalEnergyContributionsSchema(BaseModel):
     """
     product of temperature and configurational entropy
     """
-    harrisFoulkes: Optional[ScalarSchema25] = Field(None, title="scalar schema")
+    harrisFoulkes: Optional[ScalarSchema97] = Field(None, title="scalar schema")
     """
     non self-consitent energy based on an input charge density
     """
-    oneElectron: Optional[ScalarSchema26] = Field(None, title="scalar schema")
+    oneElectron: Optional[ScalarSchema98] = Field(None, title="scalar schema")
     """
     kinetic + pseudopotential energy
     """
-    hartree: Optional[ScalarSchema27] = Field(None, title="scalar schema")
+    hartree: Optional[ScalarSchema99] = Field(None, title="scalar schema")
     """
     energy due to coulomb potential
     """
-    exchange: Optional[ScalarSchema28] = Field(None, title="scalar schema")
+    exchange: Optional[ScalarSchema100] = Field(None, title="scalar schema")
     """
     exchange energy
     """
-    exchangeCorrelation: Optional[ScalarSchema29] = Field(None, title="scalar schema")
+    exchangeCorrelation: Optional[ScalarSchema101] = Field(None, title="scalar schema")
     """
     exchange and correlation energy per particle
     """
-    ewald: Optional[ScalarSchema30] = Field(None, title="scalar schema")
+    ewald: Optional[ScalarSchema102] = Field(None, title="scalar schema")
     """
     summation of interaction energies at long length scales due to coloumbic interactions
     """
-    alphaZ: Optional[ScalarSchema31] = Field(None, title="scalar schema")
+    alphaZ: Optional[ScalarSchema103] = Field(None, title="scalar schema")
     """
     divergent electrostatic ion interaction in compensating electron gas
     """
-    atomicEnergy: Optional[ScalarSchema32] = Field(None, title="scalar schema")
+    atomicEnergy: Optional[ScalarSchema104] = Field(None, title="scalar schema")
     """
     kinetic energy of wavefunctions in the atomic limit
     """
-    eigenvalues: Optional[ScalarSchema33] = Field(None, title="scalar schema")
+    eigenvalues: Optional[ScalarSchema105] = Field(None, title="scalar schema")
     """
     sum of one electron energies of kinetic, electrostatic, and exchange correlation
     """
-    PAWDoubleCounting2: Optional[ScalarSchema34] = Field(None, title="scalar schema")
+    PAWDoubleCounting2: Optional[ScalarSchema106] = Field(None, title="scalar schema")
     """
     double counting correction 2
     """
-    PAWDoubleCounting3: Optional[ScalarSchema35] = Field(None, title="scalar schema")
+    PAWDoubleCounting3: Optional[ScalarSchema107] = Field(None, title="scalar schema")
     """
     double counting correction 3
     """
-    hartreeFock: Optional[ScalarSchema36] = Field(None, title="scalar schema")
+    hartreeFock: Optional[ScalarSchema108] = Field(None, title="scalar schema")
     """
     hartree-fock contribution
     """
-    name: Optional[Name238] = None
+    name: Optional[Name814] = 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 Units118(Enum):
+class Units337(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[Units118] = None
+    units: Optional[Units337] = 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 Units31(Enum):
+class Units217(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ElectronAffinitySchema(BaseModel):
     name: Name
-    units: Union[Units, Units31]
+    units: Union[Units, Units217]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units38(Enum):
+class Units224(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FermiEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units38]
+    units: Union[Units, Units224]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units40(Enum):
+class Units226(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FormationEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units40]
+    units: Union[Units, Units226]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units51(Enum):
+class Units243(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class IonizationPotentialSchema(BaseModel):
     name: Name
-    units: Union[Units, Units51]
+    units: Union[Units, Units243]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units69(Enum):
+class Units276(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ReactionEnergyBarrierSchema(BaseModel):
     name: Name
-    units: Union[Units, Units69]
+    units: Union[Units, Units276]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units106(Enum):
+class Units322(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class SurfaceEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units106]
+    units: Union[Units, Units322]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units109(Enum):
+class Units325(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class TotalEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units109]
+    units: Union[Units, Units325]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units116(Enum):
+class Units335(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ValenceBandOffsetSchema(BaseModel):
     name: Name
-    units: Union[Units, Units116]
+    units: Union[Units, Units335]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units121(Enum):
+class Units343(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ZeroPointEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units121]
+    units: Union[Units, Units343]
     value: float

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

@@ -131,13 +131,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value13(Enum):
+class Value15(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value13]
+    value: Union[Value, Value15]
     """
     All elements, including extra elements
     """

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

@@ -37,12 +37,12 @@ class FunctionalGroupPatternSchema(BaseModel):
     """
 
 
-class Name118(Enum):
+class Name614(Enum):
     ring = "ring"
 
 
 class RingPatternSchema(BaseModel):
-    name: Optional[Name118] = None
+    name: Optional[Name614] = 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 Name119(Enum):
+class Name615(Enum):
     special_bond = "special_bond"
 
 
 class SpecialBondPatternSchema(BaseModel):
-    name: Optional[Name119] = None
+    name: Optional[Name615] = 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 Units48(Enum):
+class Units240(Enum):
     eV = "eV"
     Ry = "Ry"
     hartree = "hartree"
 
 
 class Electronic(BaseModel):
-    units: Optional[Units48] = None
+    units: Optional[Units240] = None
     """
     units for force tolerance
     """

mat3ra/esse/models/software/flavor.py

@@ -44,6 +44,10 @@ class FlavorSchema(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity

mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py

@@ -155,6 +155,10 @@ class FlavorSchema(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity
@@ -364,6 +368,10 @@ class FlavorSchema5(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity
@@ -548,6 +556,10 @@ class FlavorSchema6(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity
@@ -739,6 +751,10 @@ class FlavorSchema7(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity

mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py

@@ -155,6 +155,10 @@ class FlavorSchema(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity

mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py

@@ -155,6 +155,10 @@ class FlavorSchema(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity

mat3ra/esse/models/software_directory/ml/unit/execution/score.py

@@ -148,6 +148,10 @@ class FlavorSchema(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity

mat3ra/esse/models/software_directory/ml/unit/execution/train.py

@@ -159,6 +159,10 @@ class FlavorSchema(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity

mat3ra/esse/models/software_directory/modeling/unit/execution.py

@@ -148,6 +148,10 @@ class FlavorSchema(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity

mat3ra/esse/models/software_directory/scripting/unit/execution.py

@@ -148,6 +148,10 @@ class FlavorSchema(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity

mat3ra/esse/models/workflow/__init__.py

@@ -649,6 +649,10 @@ class FlavorSchema(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity
@@ -1664,6 +1668,10 @@ class FlavorSchema18(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity

mat3ra/esse/models/workflow/subworkflow/__init__.py

@@ -649,6 +649,10 @@ class FlavorSchema(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity

mat3ra/esse/models/workflow/subworkflow/unit.py

@@ -649,6 +649,10 @@ class FlavorSchema(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity

mat3ra/esse/models/workflow/unit/__init__.py

@@ -649,6 +649,10 @@ class FlavorSchema(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity

mat3ra/esse/models/workflow/unit/execution.py

@@ -148,6 +148,10 @@ class FlavorSchema(BaseModel):
     input: Optional[List[ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines]] = Field(
         None, title="execution unit input schema"
     )
+    supportedApplicationVersions: Optional[List[str]] = None
+    """
+    list of application versions this flavor supports
+    """
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity