mat3ra-esse 2024.12.19.post1__py3-none-any.whl → 2025.4.3.post0__py3-none-any.whl

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
 
@@ -175,7 +175,7 @@ class ComputeArgumentsSchema(BaseModel):
 
 
 class EntityReferenceSchema(BaseModel):
-    field_id: Optional[str] = Field(None, alias="_id")
+    field_id: str = Field(..., alias="_id")
     """
     entity identity
     """
@@ -199,37 +199,6 @@ class ScopeTrackItem(BaseModel):
     scope: Optional[WorkflowScopeSchema] = Field(None, title="workflow scope schema")
 
 
-class Name(Enum):
-    default = "default"
-    atomsTooClose = "atomsTooClose"
-    atomsOverlap = "atomsOverlap"
-
-
-class Severity(Enum):
-    info = "info"
-    warning = "warning"
-    error = "error"
-
-
-class ConsistencyCheck(BaseModel):
-    key: str
-    """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
-    """
-    name: Name
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    severity: Severity
-    """
-    Severity level of the problem, which is used in UI to differentiate.
-    """
-    message: str
-    """
-    Message generated by the consistency check describing the problem.
-    """
-
-
 class JobBaseSchema(BaseModel):
     rmsId: Optional[str] = None
     """
@@ -271,7 +240,6 @@ class JobBaseSchema(BaseModel):
     entity slug
     """
     systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck]] = None
     schemaVersion: Optional[str] = "2022.8.16"
     """
     entity's schema version. Used to distinct between different schemas.

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")
+    units: Optional[Units] = "crystal"
+    labels: Optional[List[AtomicLabel]] = []
 
 
-class Name(Enum):
-    lattice = "lattice"
-
-
-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 Name128(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 Name129(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 Name130(Enum):
+class Name47(Enum):
     symmetry = "symmetry"
 
 
@@ -218,7 +188,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name131(Enum):
+class Name48(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -231,7 +201,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name132(Enum):
+class Name49(Enum):
     p_norm = "p-norm"
 
 
@@ -244,7 +214,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name133(Enum):
+class Name50(Enum):
     inchi = "inchi"
 
 
@@ -253,7 +223,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name134(Enum):
+class Name51(Enum):
     inchi_key = "inchi_key"
 
 
@@ -332,7 +302,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name135(Enum):
+class Name52(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -344,14 +314,14 @@ class Severity(Enum):
     error = "error"
 
 
-class ConsistencyCheck(BaseModel):
-    key: str
+class MaterialConsistencyCheckSchema(BaseModel):
+    name: Name52
     """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
+    Name of the consistency check that is performed, which is listed in an enum.
     """
-    name: Name135
+    key: str
     """
-    Name of the consistency check that is performed, which is listed in an enum.
+    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
     """
     severity: Severity
     """
@@ -395,6 +365,7 @@ class MaterialSchema(BaseModel):
     """
     Whether to work in the finite molecular picture (usually with atomic orbital basis)
     """
+    consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity
@@ -404,7 +375,6 @@ class MaterialSchema(BaseModel):
     entity slug
     """
     systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck]] = None
     schemaVersion: Optional[str] = "2022.8.16"
     """
     entity's schema version. Used to distinct between different schemas.

mat3ra/esse/models/material/consistency_check.py

@@ -0,0 +1,40 @@
+# generated by datamodel-codegen:
+#   filename:  material/consistency_check.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    default = "default"
+    atomsTooClose = "atomsTooClose"
+    atomsOverlap = "atomsOverlap"
+
+
+class Severity(Enum):
+    info = "info"
+    warning = "warning"
+    error = "error"
+
+
+class MaterialConsistencyCheckSchema(BaseModel):
+    name: Name
+    """
+    Name of the consistency check that is performed, which is listed in an enum.
+    """
+    key: str
+    """
+    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
+    """
+    severity: Severity
+    """
+    Severity level of the problem, which is used in UI to differentiate.
+    """
+    message: str
+    """
+    Message generated by the consistency check describing the problem.
+    """

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
 

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

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

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

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

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

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

mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/cartesian.py

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

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

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

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

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

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

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

mat3ra/esse/models/methods_category/mathematical/fapprx/basisexp.py

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

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

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

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

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

mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/enum_options.py

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

mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/lin.py

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

mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/poly.py

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

mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/spline.py

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

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

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

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

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

mat3ra/esse/models/methods_category/mathematical/intgr/analytic/enum_options.py

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

mat3ra/esse/models/methods_category/mathematical/intgr/analytic/volume.py

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