mat3ra-esse 2025.8.8.post0__py3-none-any.whl → 2025.8.14.post0__py3-none-any.whl

mat3ra/esse/models/core/reusable/coordinate_conditions/__init__.py

@@ -5,9 +5,9 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import List, Literal
+from typing import List, Literal, Union
 
-from pydantic import BaseModel, Field, RootModel
+from pydantic import BaseModel, Field, RootModel, confloat
 
 
 class CoordinateShapeEnum(Enum):
@@ -19,13 +19,62 @@ class CoordinateShapeEnum(Enum):
 
 
 class BoxCoordinateConditionSchema(BaseModel):
-    shape: Literal["box"] = Field(..., title="Coordinate Shape Enum")
+    shape: Literal["box"] = Field("box", title="Coordinate Shape Enum")
     min_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
     max_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
 
 
-class ESSE(RootModel[BoxCoordinateConditionSchema]):
-    root: BoxCoordinateConditionSchema = Field(..., title="Coordinate Conditions Schema")
+class SphereCoordinateConditionSchema(BaseModel):
+    shape: Literal["sphere"] = Field("sphere", title="Coordinate Shape Enum")
+    radius: confloat(ge=0.0)
+
+
+class CylinderCoordinateConditionSchema(BaseModel):
+    shape: Literal["cylinder"] = Field("cylinder", title="Coordinate Shape Enum")
+    radius: confloat(ge=0.0)
+    min_z: float
+    max_z: float
+
+
+class TriangularPrismCoordinateConditionSchema(BaseModel):
+    shape: Literal["triangular_prism"] = Field("triangular_prism", title="Coordinate Shape Enum")
+    position_on_surface_1: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    position_on_surface_2: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    position_on_surface_3: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    min_z: float
+    max_z: float
+
+
+class PlaneCoordinateConditionSchema(BaseModel):
+    shape: Literal["plane"] = Field("plane", title="Coordinate Shape Enum")
+    plane_normal: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+    plane_point_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+
+
+class ESSE(
+    RootModel[
+        Union[
+            BoxCoordinateConditionSchema,
+            SphereCoordinateConditionSchema,
+            CylinderCoordinateConditionSchema,
+            TriangularPrismCoordinateConditionSchema,
+            PlaneCoordinateConditionSchema,
+        ]
+    ]
+):
+    root: Union[
+        BoxCoordinateConditionSchema,
+        SphereCoordinateConditionSchema,
+        CylinderCoordinateConditionSchema,
+        TriangularPrismCoordinateConditionSchema,
+        PlaneCoordinateConditionSchema,
+    ] = Field(..., title="Coordinate Conditions Schema")
     """
     Combined schema for all coordinate condition types
     """

mat3ra/esse/models/core/reusable/coordinate_conditions/box.py

@@ -19,6 +19,6 @@ class CoordinateShapeEnum(Enum):
 
 
 class BoxCoordinateConditionSchema(BaseModel):
-    shape: Literal["box"] = Field(..., title="Coordinate Shape Enum")
+    shape: Literal["box"] = Field("box", title="Coordinate Shape Enum")
     min_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
     max_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")

mat3ra/esse/models/core/reusable/coordinate_conditions/cylinder.py

@@ -0,0 +1,25 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/coordinate_conditions/cylinder.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Literal
+
+from pydantic import BaseModel, Field, confloat
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class CylinderCoordinateConditionSchema(BaseModel):
+    shape: Literal["cylinder"] = Field("cylinder", title="Coordinate Shape Enum")
+    radius: confloat(ge=0.0)
+    min_z: float
+    max_z: float

mat3ra/esse/models/core/reusable/coordinate_conditions/plane.py

@@ -0,0 +1,24 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/coordinate_conditions/plane.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Literal
+
+from pydantic import BaseModel, Field
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class PlaneCoordinateConditionSchema(BaseModel):
+    shape: Literal["plane"] = Field("plane", title="Coordinate Shape Enum")
+    plane_normal: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+    plane_point_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")

mat3ra/esse/models/core/reusable/coordinate_conditions/sphere.py

@@ -0,0 +1,23 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/coordinate_conditions/sphere.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Literal
+
+from pydantic import BaseModel, Field, confloat
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class SphereCoordinateConditionSchema(BaseModel):
+    shape: Literal["sphere"] = Field("sphere", title="Coordinate Shape Enum")
+    radius: confloat(ge=0.0)

mat3ra/esse/models/core/reusable/coordinate_conditions/triangular_prism.py

@@ -0,0 +1,33 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/coordinate_conditions/triangular_prism.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Literal
+
+from pydantic import BaseModel, Field
+
+
+class CoordinateShapeEnum(Enum):
+    cylinder = "cylinder"
+    sphere = "sphere"
+    box = "box"
+    triangular_prism = "triangular_prism"
+    plane = "plane"
+
+
+class TriangularPrismCoordinateConditionSchema(BaseModel):
+    shape: Literal["triangular_prism"] = Field("triangular_prism", title="Coordinate Shape Enum")
+    position_on_surface_1: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    position_on_surface_2: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    position_on_surface_3: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    min_z: float
+    max_z: float

mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py

@@ -2443,17 +2443,56 @@ class CoordinateShapeEnum(Enum):
 
 
 class BoxCoordinateConditionSchema(BaseModel):
-    shape: Literal["box"] = Field(..., title="Coordinate Shape Enum")
+    shape: Literal["box"] = Field("box", title="Coordinate Shape Enum")
     min_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
     max_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
 
 
+class SphereCoordinateConditionSchema(BaseModel):
+    shape: Literal["sphere"] = Field("sphere", title="Coordinate Shape Enum")
+    radius: confloat(ge=0.0)
+
+
+class CylinderCoordinateConditionSchema(BaseModel):
+    shape: Literal["cylinder"] = Field("cylinder", title="Coordinate Shape Enum")
+    radius: confloat(ge=0.0)
+    min_z: float
+    max_z: float
+
+
+class TriangularPrismCoordinateConditionSchema(BaseModel):
+    shape: Literal["triangular_prism"] = Field("triangular_prism", title="Coordinate Shape Enum")
+    position_on_surface_1: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    position_on_surface_2: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    position_on_surface_3: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    min_z: float
+    max_z: float
+
+
+class PlaneCoordinateConditionSchema(BaseModel):
+    shape: Literal["plane"] = Field("plane", title="Coordinate Shape Enum")
+    plane_normal: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+    plane_point_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+
+
 class VoidRegionSchema(BaseModel):
     crystal: CrystalSchema27 = Field(..., title="Crystal Schema")
     """
     A crystal structure, referencing the base material schema
     """
-    coordinate_condition: BoxCoordinateConditionSchema = Field(..., title="Coordinate Conditions Schema")
+    coordinate_condition: Union[
+        BoxCoordinateConditionSchema,
+        SphereCoordinateConditionSchema,
+        CylinderCoordinateConditionSchema,
+        TriangularPrismCoordinateConditionSchema,
+        PlaneCoordinateConditionSchema,
+    ] = Field(..., title="Coordinate Conditions Schema")
     """
     Combined schema for all coordinate condition types
     """

mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py

@@ -2443,17 +2443,56 @@ class CoordinateShapeEnum(Enum):
 
 
 class BoxCoordinateConditionSchema(BaseModel):
-    shape: Literal["box"] = Field(..., title="Coordinate Shape Enum")
+    shape: Literal["box"] = Field("box", title="Coordinate Shape Enum")
     min_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
     max_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
 
 
+class SphereCoordinateConditionSchema(BaseModel):
+    shape: Literal["sphere"] = Field("sphere", title="Coordinate Shape Enum")
+    radius: confloat(ge=0.0)
+
+
+class CylinderCoordinateConditionSchema(BaseModel):
+    shape: Literal["cylinder"] = Field("cylinder", title="Coordinate Shape Enum")
+    radius: confloat(ge=0.0)
+    min_z: float
+    max_z: float
+
+
+class TriangularPrismCoordinateConditionSchema(BaseModel):
+    shape: Literal["triangular_prism"] = Field("triangular_prism", title="Coordinate Shape Enum")
+    position_on_surface_1: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    position_on_surface_2: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    position_on_surface_3: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    min_z: float
+    max_z: float
+
+
+class PlaneCoordinateConditionSchema(BaseModel):
+    shape: Literal["plane"] = Field("plane", title="Coordinate Shape Enum")
+    plane_normal: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+    plane_point_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+
+
 class VoidRegionSchema(BaseModel):
     crystal: CrystalSchema17 = Field(..., title="Crystal Schema")
     """
     A crystal structure, referencing the base material schema
     """
-    coordinate_condition: BoxCoordinateConditionSchema = Field(..., title="Coordinate Conditions Schema")
+    coordinate_condition: Union[
+        BoxCoordinateConditionSchema,
+        SphereCoordinateConditionSchema,
+        CylinderCoordinateConditionSchema,
+        TriangularPrismCoordinateConditionSchema,
+        PlaneCoordinateConditionSchema,
+    ] = Field(..., title="Coordinate Conditions Schema")
     """
     Combined schema for all coordinate condition types
     """

mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py

@@ -539,17 +539,56 @@ class CoordinateShapeEnum(Enum):
 
 
 class BoxCoordinateConditionSchema(BaseModel):
-    shape: Literal["box"] = Field(..., title="Coordinate Shape Enum")
+    shape: Literal["box"] = Field("box", title="Coordinate Shape Enum")
     min_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
     max_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
 
 
+class SphereCoordinateConditionSchema(BaseModel):
+    shape: Literal["sphere"] = Field("sphere", title="Coordinate Shape Enum")
+    radius: confloat(ge=0.0)
+
+
+class CylinderCoordinateConditionSchema(BaseModel):
+    shape: Literal["cylinder"] = Field("cylinder", title="Coordinate Shape Enum")
+    radius: confloat(ge=0.0)
+    min_z: float
+    max_z: float
+
+
+class TriangularPrismCoordinateConditionSchema(BaseModel):
+    shape: Literal["triangular_prism"] = Field("triangular_prism", title="Coordinate Shape Enum")
+    position_on_surface_1: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    position_on_surface_2: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    position_on_surface_3: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    min_z: float
+    max_z: float
+
+
+class PlaneCoordinateConditionSchema(BaseModel):
+    shape: Literal["plane"] = Field("plane", title="Coordinate Shape Enum")
+    plane_normal: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+    plane_point_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+
+
 class VoidRegionSchema(BaseModel):
     crystal: CrystalSchema = Field(..., title="Crystal Schema")
     """
     A crystal structure, referencing the base material schema
     """
-    coordinate_condition: BoxCoordinateConditionSchema = Field(..., title="Coordinate Conditions Schema")
+    coordinate_condition: Union[
+        BoxCoordinateConditionSchema,
+        SphereCoordinateConditionSchema,
+        CylinderCoordinateConditionSchema,
+        TriangularPrismCoordinateConditionSchema,
+        PlaneCoordinateConditionSchema,
+    ] = Field(..., title="Coordinate Conditions Schema")
     """
     Combined schema for all coordinate condition types
     """

mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/void.py

@@ -5,9 +5,9 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import List, Literal
+from typing import List, Literal, Union
 
-from pydantic import BaseModel, Field
+from pydantic import BaseModel, Field, confloat
 
 
 class CoordinateShapeEnum(Enum):
@@ -19,14 +19,53 @@ class CoordinateShapeEnum(Enum):
 
 
 class BoxCoordinateConditionSchema(BaseModel):
-    shape: Literal["box"] = Field(..., title="Coordinate Shape Enum")
+    shape: Literal["box"] = Field("box", title="Coordinate Shape Enum")
     min_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
     max_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
 
 
+class SphereCoordinateConditionSchema(BaseModel):
+    shape: Literal["sphere"] = Field("sphere", title="Coordinate Shape Enum")
+    radius: confloat(ge=0.0)
+
+
+class CylinderCoordinateConditionSchema(BaseModel):
+    shape: Literal["cylinder"] = Field("cylinder", title="Coordinate Shape Enum")
+    radius: confloat(ge=0.0)
+    min_z: float
+    max_z: float
+
+
+class TriangularPrismCoordinateConditionSchema(BaseModel):
+    shape: Literal["triangular_prism"] = Field("triangular_prism", title="Coordinate Shape Enum")
+    position_on_surface_1: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    position_on_surface_2: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    position_on_surface_3: List[float] = Field(
+        ..., max_length=2, min_length=2, title="array of 2 number elements schema"
+    )
+    min_z: float
+    max_z: float
+
+
+class PlaneCoordinateConditionSchema(BaseModel):
+    shape: Literal["plane"] = Field("plane", title="Coordinate Shape Enum")
+    plane_normal: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+    plane_point_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+
+
 class VoidSchema(BaseModel):
     center_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
-    shape: BoxCoordinateConditionSchema = Field(..., title="Coordinate Conditions Schema")
+    shape: Union[
+        BoxCoordinateConditionSchema,
+        SphereCoordinateConditionSchema,
+        CylinderCoordinateConditionSchema,
+        TriangularPrismCoordinateConditionSchema,
+        PlaneCoordinateConditionSchema,
+    ] = Field(..., title="Coordinate Conditions Schema")
     """
     Combined schema for all coordinate condition types
     """

mat3ra/esse/models/software/template.py

@@ -21,6 +21,7 @@ class TemplateSchema(BaseModel):
     applicationVersion: Optional[str] = None
     executableName: Optional[str] = None
     contextProviders: Optional[List[NameResultSchema]] = None
+    isManuallyChanged: Optional[bool] = None
     name: str
     """
     Input file name. e.g. pw_scf.in
@@ -29,7 +30,7 @@ class TemplateSchema(BaseModel):
     """
     Content of the input file. e.g. &CONTROL    calculation='scf' ...
     """
-    rendered: str
+    rendered: Optional[str] = None
     """
     Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
     """

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

@@ -200,7 +200,7 @@ class ExecutionUnitInputItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
     """
     Content of the input file. e.g. &CONTROL    calculation='scf' ...
     """
-    rendered: str
+    rendered: Optional[str] = None
     """
     Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
     """

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

@@ -200,7 +200,7 @@ class ExecutionUnitInputItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
     """
     Content of the input file. e.g. &CONTROL    calculation='scf' ...
     """
-    rendered: str
+    rendered: Optional[str] = None
     """
     Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
     """

mat3ra/esse/models/workflow/unit/input/_input.py

@@ -18,7 +18,7 @@ class ExecutionUnitInputItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
     """
     Content of the input file. e.g. &CONTROL    calculation='scf' ...
     """
-    rendered: str
+    rendered: Optional[str] = None
     """
     Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
     """

mat3ra/esse/models/workflow/unit/input/_inputItem.py

@@ -4,6 +4,8 @@
 
 from __future__ import annotations
 
+from typing import Optional
+
 from pydantic import BaseModel
 
 
@@ -16,7 +18,7 @@ class ExecutionUnitInputItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
     """
     Content of the input file. e.g. &CONTROL    calculation='scf' ...
     """
-    rendered: str
+    rendered: Optional[str] = None
     """
     Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
     """

{mat3ra_esse-2025.8.8.post0.dist-info → mat3ra_esse-2025.8.14.post0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mat3ra-esse
-Version: 2025.8.8.post0
+Version: 2025.8.14.post0
 Summary: Excellent Source of Schemas and Examples.
 Author-email: "Exabyte Inc." <info@mat3ra.com>
 License: # LICENSE

{mat3ra_esse-2025.8.8.post0.dist-info → mat3ra_esse-2025.8.14.post0.dist-info}/RECORD

@@ -2,9 +2,9 @@ mat3ra/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 mat3ra/esse/__init__.py,sha256=nN0dOkxbOK6sWOTNr8aBGi9bQsI9sy6B2nn0UP29-sI,1244
 mat3ra/esse/utils.py,sha256=-FexdtkOYGEWmwJUwWDuJferibc7M1YzUH738Bffuxo,1727
 mat3ra/esse/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-mat3ra/esse/data/examples.py,sha256=IRKlXpR535KjfwLGC7w5tFS2kRswZY5RMyQlWTyGBmE,145089
+mat3ra/esse/data/examples.py,sha256=4RnMfttGXa_mRh7w5KHZS8RDpI2dIXPSGdQyWPLnbrY,145664
 mat3ra/esse/data/properties.py,sha256=geWFIVIJbdn2Q_JG3Mz36oQ_dXeZZwnmlS_NgszvHUY,6099
-mat3ra/esse/data/schemas.py,sha256=Ksu9u7XKDciuBRArmaDjXgG4UFhj6n0N-diLheF5nnQ,3168934
+mat3ra/esse/data/schemas.py,sha256=5xfSeOWHwZY7pBEIH-8ummGTFJPqOWwxAZvGsmIRfqA,3191669
 mat3ra/esse/models/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/element.py,sha256=xuuFQRP6wE4SFXggipRsAexGPo10DorQqoWUG_pUnPA,2950
 mat3ra/esse/models/project.py,sha256=fqUckRBLyCzVc_77-EtQUg_zFDV_zTYfnLmOoE77zPE,1148
@@ -94,10 +94,14 @@ mat3ra/esse/models/core/reusable/atomic_data/per_orbital.py,sha256=pd3oG1FfLevoA
 mat3ra/esse/models/core/reusable/atomic_data/per_orbital_pair.py,sha256=gLJkxLpRfNAixmVV1LCz-UHp-C55iq7SM7QJQnFSLWM,919
 mat3ra/esse/models/core/reusable/atomic_data/value_number.py,sha256=nEF8VBqob3JNGFogaJsaHWOchl_lGyh9MHDbFLF4h78,376
 mat3ra/esse/models/core/reusable/atomic_data/value_string.py,sha256=vwk-4oyLWQB7Qbw5dpUt79oaojZsJVlbZvPfp-3JH7U,348
-mat3ra/esse/models/core/reusable/coordinate_conditions/__init__.py,sha256=x3F0hTWnquvTngAvmbwwKJ547QuAvn_oLk6FRfY3Egg,956
+mat3ra/esse/models/core/reusable/coordinate_conditions/__init__.py,sha256=PbSAyxw3bkHm7ozSAApXVjQVwfKqxDskdP-l5tRFjr8,2712
 mat3ra/esse/models/core/reusable/coordinate_conditions/base.py,sha256=L7zYSATgDrli55qZhAutLnzOUXCp1PqTxL8-0XRO940,497
-mat3ra/esse/models/core/reusable/coordinate_conditions/box.py,sha256=MldQtO6zNM-C40C4EKR8k4p29RaGGJh_Hc8N2gCTfX8,733
+mat3ra/esse/models/core/reusable/coordinate_conditions/box.py,sha256=eOjqGLjZD1EoVmBkh-s8-5aTFX4E7Se3thmOq4RjruE,735
+mat3ra/esse/models/core/reusable/coordinate_conditions/cylinder.py,sha256=t3OfPcQoQPTdrP03GeCPXcrk9AmvCfVK3AHw7L8gzoU,616
 mat3ra/esse/models/core/reusable/coordinate_conditions/enum.py,sha256=qlOpxIW7i5SowG5-rLSz6DAqIOlIIvPrQyqYMGoZmCQ,337
+mat3ra/esse/models/core/reusable/coordinate_conditions/plane.py,sha256=zIV3ekbu4ygDOb3zGBvzxV8X2Z-3VnJFUFYGHTJMdyc,749
+mat3ra/esse/models/core/reusable/coordinate_conditions/sphere.py,sha256=P6NS9cBYOmjyJ5VeSuVUjpr4-rlTxkgvTYx5zgs--kI,574
+mat3ra/esse/models/core/reusable/coordinate_conditions/triangular_prism.py,sha256=JV5rlqQL43Iz69IWaMlPIg0JeJqo1DJFMx_8cjKhgog,1025
 mat3ra/esse/models/core/reusable/energy_accuracy_levels/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/core/reusable/energy_accuracy_levels/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/g.py,sha256=rMNirWgvD2MCc8jWTZmXCDEbKOcBl4Do5-R9W-mJIM4,652
 mat3ra/esse/models/definitions/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
@@ -130,9 +134,9 @@ mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adato
 mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py,sha256=IuLezWyDLXQgxocR8-cZk9Eaw7Pu-o_UCZyslsF-TqY,96785
 mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py,sha256=Ywaw0XuOdhyXtuYgu5tjRCtNKnwUa4S3yxx4HpFcYy0,65256
+mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py,sha256=ulOMoP-56mHxeI-OYr88r3nCJwJvGBCLjMifJ5Ckems,66755
 mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py,sha256=6J7Ar2zcQyIFw_CM5FZ0lra1rg5xOei9vK7QPZTY5Fc,65447
+mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py,sha256=_lF5NfL0tNDigV8C7Lzxj7BAwFCa61q0UDzG7IHqkC0,66946
 mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.py,sha256=I3pZiB4ivSxKo_8_VkOOmGk_GcKe-Q4bJSUfgd6JTHE,12135
 mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py,sha256=agQO-24UY_HExqjbcIb9JrnTT9baoDDEem9NxTCZpCs,23526
@@ -158,11 +162,11 @@ mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensio
 mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py,sha256=MPGVcAYLAElkrl_dger2cywpTpPbmIRns_xD96JPmB0,12035
 mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py,sha256=7B3qYwFWhJgkNjJynlZrbkTyzq2hDSGBowLg1k0fyW4,14031
-mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py,sha256=-76oSOGvbmc2gOs8SigCevFWxSKD-Nxs0LnKtBIrIyY,12597
+mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py,sha256=L_jp4d7YJQ955YNmJojvasjNAvjQaPy1YGeGL7sba-E,14096
 mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_site.py,sha256=Eyb9jZfc6DWOM1ECkCsycHWCwFNRZ-CqXZtKQtoI8lo,34945
 mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py,sha256=PegLCC_-FHSSIPIhi3vR5LCuFZiNXB9ktjVKD03rxSs,11747
-mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/void.py,sha256=23O84_CEsV-zdidWHPnadN-mSjISj78_9cojEOfttPw,1059
+mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/void.py,sha256=O4CSYSZkXs72ceagAbSf8Cn2qa3046ncl5874HQc5ek,2575
 mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py,sha256=m6Cp3CZSTZNR7QWZkINQWcrAdrJmVV-FdUOy66-e9hI,12187
 mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
@@ -465,7 +469,7 @@ mat3ra/esse/models/software/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiO
 mat3ra/esse/models/software/application.py,sha256=_GYziemq6s_Cqvra7qT-ZdT_ib168hlqA7GxRS-KLk8,1359
 mat3ra/esse/models/software/executable.py,sha256=pLG2bpGO1baoOLNY1zK1AeNueSvSnJWqEVGRHejfex8,1630
 mat3ra/esse/models/software/flavor.py,sha256=jfuIS4FACisUbagX3zvdRD16TpRnQ9eui-mLVWg1nno,2333
-mat3ra/esse/models/software/template.py,sha256=t-D9dRt3FzY7p452VkzWxmr0pS9gKJ8qpyO5wcctIN4,1150
+mat3ra/esse/models/software/template.py,sha256=i3kPaOabpVPGahMajLdhFc0O-umW-a-CkFAEWWHLJtE,1212
 mat3ra/esse/models/software_directory/ml/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/software_directory/ml/exabyteml.py,sha256=EZsHS_b2XShzzSP6DSW1L7v2THz6FlcN2Jj2kUYWiEA,582
 mat3ra/esse/models/software_directory/ml/unit/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
@@ -488,13 +492,13 @@ mat3ra/esse/models/software_directory/modeling/vasp.py,sha256=nAutKdGw4rnzzPVE5u
 mat3ra/esse/models/software_directory/modeling/espresso/__init__.py,sha256=buLYtcBmCwYAD0fUC05bRtfoeK2HAQsK04msdpDy6AI,808
 mat3ra/esse/models/software_directory/modeling/espresso/arguments.py,sha256=MVMYJEb_qQ8IkQjj3vuMBe2z0iF1BKxPzdGNRUyNIhg,2028
 mat3ra/esse/models/software_directory/modeling/unit/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/software_directory/modeling/unit/execution.py,sha256=0cQbEAAwHTNIVlhuzR9-20ravimp0s4ICIa6m4ukMAE,8115
+mat3ra/esse/models/software_directory/modeling/unit/execution.py,sha256=aBJ0-jYS7S0PcxIcKbFKUJKcq2ccvInkceTnqmBGeY4,8132
 mat3ra/esse/models/software_directory/scripting/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/software_directory/scripting/jupyter_lab.py,sha256=SP5FwLVFrP4ah3u1ilvGfjhJaQSUjea187qvHiSGUi4,1734
 mat3ra/esse/models/software_directory/scripting/python.py,sha256=_HxVAX-VE8FqkOFOz6rPdtgnpyiiGrwykim5sFBmRSM,2139
 mat3ra/esse/models/software_directory/scripting/shell.py,sha256=SID-msgkNSCsCVm6Ln5Zw0xMRkieOM2s0JUEOLeQak8,2051
 mat3ra/esse/models/software_directory/scripting/unit/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/software_directory/scripting/unit/execution.py,sha256=tSaaKxtJa0Bs7c5f0LVDtRykkQWi9kqKcvvWe_9lSDg,8084
+mat3ra/esse/models/software_directory/scripting/unit/execution.py,sha256=oWxk_VRoT13oy60ciGdL-gjzy1J6jY7qpCWCTfWo8m4,8101
 mat3ra/esse/models/system/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/system/_material.py,sha256=LHmGZ_o56EHi9BfVRwRpDNzDZQOYywWl_eb4vIEZzPc,522
 mat3ra/esse/models/system/_parent_job.py,sha256=14FFwVJCaWy4EOMmRzN-qSHOpJpQYx6NbeKl7tMGzOs,510
@@ -547,8 +551,8 @@ mat3ra/esse/models/workflow/unit/processing.py,sha256=DyJe3LQ6k1CWmezkc0Vg5aB3_W
 mat3ra/esse/models/workflow/unit/reduce.py,sha256=nSu3YZOuruqwdzWxoTL8m8R5d5NIx9D3i27TqHvisW4,2992
 mat3ra/esse/models/workflow/unit/subworkflow.py,sha256=PkZFIbiW8Vhi8BTn1r8gi5f3T8GKVGK1BRCyFW9XYXE,2648
 mat3ra/esse/models/workflow/unit/input/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/workflow/unit/input/_input.py,sha256=E5XgVUuwtTIodyjVqfpksAym2DooMv5onyJpWqeIaLE,1302
-mat3ra/esse/models/workflow/unit/input/_inputItem.py,sha256=k8fVHW9kKRt8VGbBwUF22WJsF6qwUuySDsGoO4nXkqo,538
+mat3ra/esse/models/workflow/unit/input/_input.py,sha256=uF1-EJ3eTOttOKlLiMI86ABg3yE3tFr2ayneWX9cRZU,1319
+mat3ra/esse/models/workflow/unit/input/_inputItem.py,sha256=1U7k57TiosIR0ANCxQuKvDYW5KKNmLZ9Yn0r2pzqnMg,584
 mat3ra/esse/models/workflow/unit/input/_inputItemId.py,sha256=Fz8Nad2oYiSWv4_r_udzjTAn3klBXaM32Vx6Nx5h6mQ,555
 mat3ra/esse/models/workflow/unit/input/_inputItemScope.py,sha256=fTCCX3tnERlU7mUd24ufRor3ZEFUKyaRZ-noroZ_KF4,392
 mat3ra/esse/models/workflow/unit/input/_map_input/__init__.py,sha256=EWese8D4VOvFbvTGxPS19Iw0RGu9uVo9r1VddFdYWnc,469
@@ -563,8 +567,8 @@ mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py,sha256=CIb
 mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py,sha256=VouM6ETdIKTiktSTeEpP2pdHZuYHwHrir4W5TLoO_sE,354
 mat3ra/esse/models/workflow/unit/runtime/runtime_item.py,sha256=PujG7jcL8RDok9RSJiEKEB85-uGLoimVnK2k7gqyf2I,471
 mat3ra/esse/models/workflow/unit/runtime/runtime_items.py,sha256=Yi53LFKBWqx8oGA1Po38ulfSy-QaBP38VwWk45Q7ZJQ,943
-mat3ra_esse-2025.8.8.post0.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
-mat3ra_esse-2025.8.8.post0.dist-info/METADATA,sha256=g2aPMFVqgQY-SXeP2DZaGS2oZ5tj71rEDbFtv74B8Wc,9012
-mat3ra_esse-2025.8.8.post0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-mat3ra_esse-2025.8.8.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
-mat3ra_esse-2025.8.8.post0.dist-info/RECORD,,
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+mat3ra_esse-2025.8.14.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
+mat3ra_esse-2025.8.14.post0.dist-info/RECORD,,