mat3ra-esse 2025.1.27.post0__py3-none-any.whl → 2025.4.11.post0__py3-none-any.whl

mat3ra/esse/models/definitions/constants.py

@@ -0,0 +1,40 @@
+# generated by datamodel-codegen:
+#   filename:  definitions/constants.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+class FundamentalConstants(BaseModel):
+    c: Optional[float] = 299792458
+    """
+    speed of light in vacuum, "units": "m/s"
+    """
+    h: Optional[float] = 6.62607015e-34
+    """
+    Planck constant, "units": "J s"
+    """
+    e: Optional[float] = 1.602176634e-19
+    """
+    elementary charge, "units": "C"
+    """
+    G: Optional[float] = 6.6743015e-11
+    """
+    Newtonian constant of gravitation, "units": "m^3/kg/s^2"
+    """
+    me: Optional[float] = 9.109383713928e-31
+    """
+    electron mass "units": "kg"
+    """
+    eps0: Optional[float] = 8.854187818814e-12
+    """
+    vacuum permittivity, "units": "F/m"
+    """
+    mu0: Optional[float] = 1.256637061272e-06
+    """
+    vacuum permeability, "units": "N/A^2"
+    """

mat3ra/esse/models/definitions/units.py

@@ -1,13 +1,13 @@
 # generated by datamodel-codegen:
 #   filename:  definitions/units.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
 from typing import Any
 
-from pydantic import RootModel
+from pydantic import Field, RootModel
 
 
-class ESSE(RootModel[Any]):
-    root: Any
+class AllUnitsDefinitions(RootModel[Any]):
+    root: Any = Field(..., title="all units definitions")

mat3ra/esse/models/element.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  element.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -17,15 +17,14 @@ class Name(Enum):
 class Units(Enum):
     km = "km"
     m = "m"
-    pm = "pm"
+    cm = "cm"
+    mm = "mm"
+    um = "um"
     nm = "nm"
     angstrom = "angstrom"
     a_u_ = "a.u."
     bohr = "bohr"
-    fractional = "fractional"
-    crystal = "crystal"
-    cartesian = "cartesian"
-    alat = "alat"
+    pm = "pm"
 
 
 class AtomicRadius(BaseModel):
@@ -47,7 +46,7 @@ class Name25(Enum):
     ionization_potential = "ionization_potential"
 
 
-class Units20(Enum):
+class Units21(Enum):
     kJ_mol = "kJ/mol"
     eV = "eV"
     J_mol = "J/mol"
@@ -59,7 +58,7 @@ class Units20(Enum):
 
 class IonizationPotential(BaseModel):
     name: Optional[Name25] = None
-    units: Optional[Units20] = None
+    units: Optional[Units21] = None
     value: float
 
 

mat3ra/esse/models/in_memory_entity/__init__.py

@@ -1,3 +1,3 @@
 # generated by datamodel-codegen:
 #   filename:  schema
-#   version:   0.25.5
+#   version:   0.28.5

mat3ra/esse/models/in_memory_entity/base.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  in_memory_entity/base.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/in_memory_entity/defaultable.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  in_memory_entity/defaultable.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/in_memory_entity/has_consistency_check_has_metadata_named_defaultable.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  in_memory_entity/has_consistency_check_has_metadata_named_defaultable.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/in_memory_entity/named.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  in_memory_entity/named.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/in_memory_entity/named_defaultable.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  in_memory_entity/named_defaultable.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  in_memory_entity/named_defaultable_has_metadata.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  in_memory_entity/named_defaultable_runtime_items.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/job/__init__.py

@@ -1,14 +1,13 @@
 # generated by datamodel-codegen:
 #   filename:  job.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
 from enum import Enum
-from typing import Any, Dict, List, Optional, Union
+from typing import Any, Dict, List, Literal, Optional, Union
 
 from pydantic import BaseModel, ConfigDict, Field, RootModel, conint
-from typing_extensions import Literal
 
 
 class Type(Enum):
@@ -63,7 +62,7 @@ class DataIODatabaseInputOutputSchema5(BaseModel):
     """
     db collection name
     """
-    draft: bool
+    draft: Optional[bool] = True
     """
     whether the result should be saved as draft
     """
@@ -709,7 +708,7 @@ class ExecutionUnitSchemaBase(BaseModel):
     entity identity
     """
     isDraft: Optional[bool] = None
-    name: Optional[str] = None
+    name: str
     """
     name of the unit. e.g. pw_scf
     """
@@ -782,7 +781,7 @@ class AssignmentUnitSchema(BaseModel):
     """
     type of the unit
     """
-    input: Optional[List[WorkflowUnitInputSchema]] = None
+    input: List[WorkflowUnitInputSchema]
     """
     Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.
     """
@@ -890,7 +889,7 @@ class ProcessingUnitSchema(BaseModel):
     entity identity
     """
     isDraft: Optional[bool] = None
-    name: Optional[str] = None
+    name: str
     """
     name of the unit. e.g. pw_scf
     """
@@ -1211,7 +1210,7 @@ class DataIODatabaseInputOutputSchema7(BaseModel):
     """
     db collection name
     """
-    draft: bool
+    draft: Optional[bool] = True
     """
     whether the result should be saved as draft
     """
@@ -1724,7 +1723,7 @@ class ExecutionUnitSchemaBase2(BaseModel):
     entity identity
     """
     isDraft: Optional[bool] = None
-    name: Optional[str] = None
+    name: str
     """
     name of the unit. e.g. pw_scf
     """
@@ -1797,7 +1796,7 @@ class AssignmentUnitSchema2(BaseModel):
     """
     type of the unit
     """
-    input: Optional[List[WorkflowUnitInputSchema]] = None
+    input: List[WorkflowUnitInputSchema]
     """
     Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.
     """
@@ -1905,7 +1904,7 @@ class ProcessingUnitSchema1(BaseModel):
     entity identity
     """
     isDraft: Optional[bool] = None
-    name: Optional[str] = None
+    name: str
     """
     name of the unit. e.g. pw_scf
     """
@@ -2011,7 +2010,7 @@ class MapUnitSchema(BaseModel):
     entity identity
     """
     isDraft: Optional[bool] = None
-    name: Optional[str] = None
+    name: str
     """
     name of the unit. e.g. pw_scf
     """
@@ -2089,7 +2088,7 @@ class SubworkflowUnitSchema(BaseModel):
     entity identity
     """
     isDraft: Optional[bool] = None
-    name: Optional[str] = None
+    name: str
     """
     name of the unit. e.g. pw_scf
     """

mat3ra/esse/models/job/base.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  job/base.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/job/compute.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  job/compute.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/material/__init__.py

@@ -1,14 +1,13 @@
 # generated by datamodel-codegen:
 #   filename:  material.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
 from enum import Enum
-from typing import Any, Dict, List, Optional, Union
+from typing import Any, Dict, List, Literal, Optional, Union
 
-from pydantic import BaseModel, Field, RootModel, confloat
-from typing_extensions import Literal
+from pydantic import BaseModel, Field, RootModel, confloat, conint
 
 
 class AtomicElements(BaseModel):
@@ -21,70 +20,39 @@ class AtomicElements(BaseModel):
     oxidationState: Optional[float] = None
 
 
-class Label(BaseModel):
-    id: Optional[float] = None
-    value: Optional[float] = None
-
-
 class AtomicCoordinate(BaseModel):
     id: Optional[float] = None
     value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
 
 
-class AtomicId(BaseModel):
-    id: Optional[int] = None
-    """
-    integer id of this entry
-    """
-
-
-class BondType(Enum):
-    single = "single"
-    double = "double"
-    triple = "triple"
-    quadruple = "quadruple"
-    aromatic = "aromatic"
-    tautomeric = "tautomeric"
-    dative = "dative"
-    other = "other"
+class Units(Enum):
+    crystal = "crystal"
+    cartesian = "cartesian"
 
 
-class BondsSchemaItem(BaseModel):
-    atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids")
-    """
-    indices of the two connected atoms
-    """
-    bondType: Optional[BondType] = None
+class AtomicLabel(BaseModel):
+    id: Optional[float] = None
+    value: Optional[conint(ge=1, le=9)] = Field(None, title="integer positive single digit")
 
 
 class BasisSchema(BaseModel):
     elements: List[AtomicElements]
-    labels: Optional[List[Label]] = None
-    """
-    Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.
-    """
     coordinates: List[AtomicCoordinate]
-    name: Optional[str] = None
-    units: Optional[str] = None
-    bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema")
-
-
-class Name(Enum):
-    lattice = "lattice"
+    units: Optional[Units] = "crystal"
+    labels: Optional[List[AtomicLabel]] = []
 
 
-class Units(Enum):
+class Units40(Enum):
     km = "km"
     m = "m"
-    pm = "pm"
+    cm = "cm"
+    mm = "mm"
+    um = "um"
     nm = "nm"
     angstrom = "angstrom"
     a_u_ = "a.u."
     bohr = "bohr"
-    fractional = "fractional"
-    crystal = "crystal"
-    cartesian = "cartesian"
-    alat = "alat"
+    pm = "pm"
 
 
 class LatticeExplicitUnit(BaseModel):
@@ -92,13 +60,13 @@ class LatticeExplicitUnit(BaseModel):
     """
     lattice parameter for fractional coordinates
     """
-    units: Optional[Units] = None
+    units: Optional[Units40] = None
     a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
     b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
     c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
 
 
-class LatticeTypeSchema(Enum):
+class LatticeTypeEnum(Enum):
     CUB = "CUB"
     BCC = "BCC"
     FCC = "FCC"
@@ -125,16 +93,18 @@ class Angle(Enum):
     radian = "radian"
 
 
-class Units41(BaseModel):
-    length: Optional[Length] = None
-    angle: Optional[Angle] = None
+class LatticeUnitsSchema(BaseModel):
+    length: Optional[Length] = "angstrom"
+    angle: Optional[Angle] = "degree"
 
 
 class LatticeSchema(BaseModel):
-    name: Optional[Name] = None
     vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit")
-    type: LatticeTypeSchema = Field(..., title="lattice type schema")
-    units: Optional[Units41] = None
+    type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
+    units: Optional[LatticeUnitsSchema] = Field(
+        default_factory=lambda: LatticeUnitsSchema.model_validate({"length": "angstrom", "angle": "degree"}),
+        title="Lattice units schema",
+    )
     a: float
     """
     length of the first lattice vector
@@ -161,44 +131,44 @@ class LatticeSchema(BaseModel):
     """
 
 
-class Name47(Enum):
+class Name(Enum):
     volume = "volume"
 
 
-class Units42(Enum):
+class Units41(Enum):
     angstrom_3 = "angstrom^3"
 
 
 class VolumeSchema(BaseModel):
     name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units42] = None
+    units: Optional[Units41] = None
     value: float
 
 
-class Name48(Enum):
+class Name46(Enum):
     density = "density"
 
 
-class Units43(Enum):
+class Units42(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units43] = None
+    units: Optional[Units42] = None
     value: float
 
 
-class Units44(Enum):
+class Units43(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units44] = None
+    units: Optional[Units43] = None
     value: float
 
 
-class Name49(Enum):
+class Name47(Enum):
     symmetry = "symmetry"
 
 
@@ -218,7 +188,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name50(Enum):
+class Name48(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -231,7 +201,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name51(Enum):
+class Name49(Enum):
     p_norm = "p-norm"
 
 
@@ -244,7 +214,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name52(Enum):
+class Name50(Enum):
     inchi = "inchi"
 
 
@@ -253,7 +223,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name53(Enum):
+class Name51(Enum):
     inchi_key = "inchi_key"
 
 
@@ -332,7 +302,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name54(Enum):
+class Name52(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -345,7 +315,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name54
+    name: Name52
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """

mat3ra/esse/models/material/consistency_check.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  material/consistency_check.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/material/conventional.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  material/conventional.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/method/__init__.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  method.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/method/categorized_method.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  method/categorized_method.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/method/method_parameters.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  method/method_parameters.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/method/unit_method.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  method/unit_method.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/methods_category/mathematical/__init__.py

@@ -1,3 +1,3 @@
 # generated by datamodel-codegen:
 #   filename:  schema
-#   version:   0.25.5
+#   version:   0.28.5

mat3ra/esse/models/methods_category/mathematical/diff/__init__.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  methods_category/mathematical/diff.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/methods_category/mathematical/diff/enum_options.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  methods_category/mathematical/diff/enum_options.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/methods_category/mathematical/diff/fd.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  methods_category/mathematical/diff/fd.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/methods_category/mathematical/discr/__init__.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  methods_category/mathematical/discr.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/methods_category/mathematical/discr/enum_options.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  methods_category/mathematical/discr/enum_options.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/methods_category/mathematical/discr/mesh/__init__.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  methods_category/mathematical/discr/mesh.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/methods_category/mathematical/discr/mesh/enum_options.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  methods_category/mathematical/discr/mesh/enum_options.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations