mat3ra-esse 2025.5.13.post0__py3-none-any.whl → 2025.5.16.post0__py3-none-any.whl

mat3ra/esse/models/apse/materials/builders/slab/pymatgen/__init__.py

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.28.5

mat3ra/esse/models/apse/materials/builders/slab/pymatgen/parameters.py

@@ -0,0 +1,28 @@
+# generated by datamodel-codegen:
+#   filename:  apse/materials/builders/slab/pymatgen/parameters.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import Optional, Union
+
+from pydantic import BaseModel, confloat, conint
+
+
+class PymatgenSlabGeneratorParametersSchema(BaseModel):
+    min_vacuum_size: Optional[Union[conint(ge=0), confloat(ge=0.0)]] = 1
+    """
+    Minimum size of the vacuum in layers or angstroms
+    """
+    in_unit_planes: Optional[bool] = True
+    """
+    Whether to cleave in unit planes
+    """
+    reorient_lattice: Optional[bool] = True
+    """
+    Whether to reorient the lattice
+    """
+    symmetrize: Optional[bool] = True
+    """
+    Whether to symmetrize the slab
+    """

mat3ra/esse/models/material/builders/base/__init__.py

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.28.5

mat3ra/esse/models/material/builders/base/selector_parameters.py

@@ -0,0 +1,16 @@
+# generated by datamodel-codegen:
+#   filename:  material/builders/base/selector_parameters.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel, conint
+
+
+class BaseSelectorParametersSchema(BaseModel):
+    default_index: Optional[conint(ge=0)] = 0
+    """
+    Default index for the selector
+    """

mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/__init__.py

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.28.5

mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/builder_parameters.py

@@ -0,0 +1,28 @@
+# generated by datamodel-codegen:
+#   filename:  material/builders/single_material/two_dimensional/slab/builder_parameters.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import Optional, Union
+
+from pydantic import BaseModel, confloat, conint
+
+
+class SlabBuilderParametersSchema(BaseModel):
+    min_vacuum_size: Optional[Union[conint(ge=0), confloat(ge=0.0)]] = 1
+    """
+    Minimum size of the vacuum in layers or angstroms
+    """
+    in_unit_planes: Optional[bool] = True
+    """
+    Whether to cleave in unit planes
+    """
+    reorient_lattice: Optional[bool] = True
+    """
+    Whether to reorient the lattice
+    """
+    symmetrize: Optional[bool] = True
+    """
+    Whether to symmetrize the slab
+    """

mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py

@@ -0,0 +1,27 @@
+# generated by datamodel-codegen:
+#   filename:  material/builders/single_material/two_dimensional/slab/selector_parameters.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel, Field
+
+
+class TerminationSchema(BaseModel):
+    chemical_elements: str = Field(..., title="Chemical Elements")
+    """
+    Chemical elements at the termination
+    """
+    space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label")
+    """
+    Space group symmetry designation for the termination
+    """
+
+
+class SlabSelectorParametersSchema(BaseModel):
+    termination: Optional[TerminationSchema] = Field(None, title="Termination Schema")
+    """
+    Defines a specific termination of a slab
+    """

{mat3ra_esse-2025.5.13.post0.dist-info → mat3ra_esse-2025.5.16.post0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mat3ra-esse
-Version: 2025.5.13.post0
+Version: 2025.5.16.post0
 Summary: Excellent Source of Schemas and Examples.
 Author-email: "Exabyte Inc." <info@mat3ra.com>
 License: # LICENSE

{mat3ra_esse-2025.5.13.post0.dist-info → mat3ra_esse-2025.5.16.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=F3zA1HDTRS-UeCrJfOqws4Rn4pxUpFUz8oB6iEL4YIU,48407
+mat3ra/esse/data/examples.py,sha256=r9blOLqlaKWZQjPET2AQsF8iR3Dlogz_GvtLfEl1cn0,48815
 mat3ra/esse/data/properties.py,sha256=geWFIVIJbdn2Q_JG3Mz36oQ_dXeZZwnmlS_NgszvHUY,6099
-mat3ra/esse/data/schemas.py,sha256=8W5IEjOODsqZ9XgvrjCi0gev2Bk8EVkOxzx0KaGZKLU,1605255
+mat3ra/esse/data/schemas.py,sha256=OZrsAkknw-AJ0nHKCQHu7H5MGZKxdDqn39C6HhDE2lA,1608184
 mat3ra/esse/models/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/element.py,sha256=Huew2YZoEc9VNXfamRami9hB-9ZJ8M0YDVV8l1vxjsY,1331
 mat3ra/esse/models/project.py,sha256=fqUckRBLyCzVc_77-EtQUg_zFDV_zTYfnLmOoE77zPE,1148
@@ -24,6 +24,8 @@ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/hubbard.py,sha256=e8
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/ions.py,sha256=CH5m46RhLybNzUCwZDKMPxO8S7flgigMeHOjYgt7xNI,15280
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/k_points.py,sha256=N2fxAVS3Bt-bwIpslNqyrQb2f3mCXY_S6Uc4heCz19E,1602
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/system.py,sha256=k1G0aNawyd6Y1gPWeH4tFZxpd5wNXwpQiwMQMHUEI5k,34350
+mat3ra/esse/models/apse/materials/builders/slab/pymatgen/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/apse/materials/builders/slab/pymatgen/parameters.py,sha256=vDb3Blhx1f0U-E6p325SaZS6c8FeGzsUdub_DQjPY0o,728
 mat3ra/esse/models/core/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/core/abstract/2d_data.py,sha256=QiWkaGXriph7QwLWF3LuRddSal7fLEakNMh2DkuCNCc,426
 mat3ra/esse/models/core/abstract/2d_plot.py,sha256=q2qJuDQ10UtiJvZcGzWWv9T9qHJ8HwP-kING3w6cUWM,812
@@ -123,6 +125,11 @@ mat3ra/esse/models/job/compute.py,sha256=strKlGY8VnnnFij3KxxZr2Hozf2_zhujhTb4cQx
 mat3ra/esse/models/material/__init__.py,sha256=7CnepGoWJH7ENKsgm6y0Hplxajbpv2QravDZOEBXYvk,9940
 mat3ra/esse/models/material/consistency_check.py,sha256=6fF96LF_xOwT4k47Ez3ADx3-yVnREgwY95N5aA12o0c,934
 mat3ra/esse/models/material/conventional.py,sha256=y6PGJsMs4ktea-q9LGZnRIYscFjfWjdZFmeyehAJdBE,303
+mat3ra/esse/models/material/builders/base/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/material/builders/base/selector_parameters.py,sha256=ePtuNvhoyfzmhQD1OEwIvzVyteyakcNBqvCoLCPofOw,370
+mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/builder_parameters.py,sha256=4vq5IwymOgpi24Eu1tus6pByU6z27BVTClH9lhjg5Mg,743
+mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py,sha256=dJDvqQG4TkYDY1MZ2FaXGiMMCx7U68LPOPqdeYk5sD8,772
 mat3ra/esse/models/material/reusable/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/material/reusable/repetitions.py,sha256=CpJjyQLz0MoQsp5fiLSCNDE1NfajQYTRjUJTzLb9YHc,754
 mat3ra/esse/models/material/reusable/supercell_matrix_2d.py,sha256=Ul--ruw2s6JRVwu4y6M-YKSZBmZb6uI-pfC-Ua0ZWus,722
@@ -132,7 +139,6 @@ mat3ra/esse/models/material/reusable/slab/enums.py,sha256=ahZsneu0LQal4eYK3wo1Yb
 mat3ra/esse/models/material/reusable/slab/miller_indices.py,sha256=FIqFq2U34Q0g5zA8QF9twGHEc3vbkeyJb8fcexQJn8Q,467
 mat3ra/esse/models/material/reusable/slab/number_of_layers.py,sha256=qtAuqvDHj1WJLnGTvvkROC0n6m30RVzcMsLUufjpUOs,440
 mat3ra/esse/models/material/reusable/slab/termination.py,sha256=XyejfZbAafuE00ghnaf3YX7pY6IX0IgaXnYA6ps3FpQ,506
-mat3ra/esse/models/material/reusable/slab/thickness.py,sha256=XHpdMvU4gd3qRKeTUgycKD4hk32ZyLKcE-3ehDUCk7c,442
 mat3ra/esse/models/material/reusable/slab/vacuum.py,sha256=FKs9OwwTICl2OyJ1xXmd7FqpFa-bxf-KLScOYLxLfBo,402
 mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py,sha256=cNK2sdXgr2F0Y6KSZyb9iygI0gbKeiX4ANZ4k7AuIMM,11416
@@ -527,8 +533,8 @@ 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-2025.5.13.post0.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
-mat3ra_esse-2025.5.13.post0.dist-info/METADATA,sha256=WV1OaGpBmyAiLxP7dvlilPLoVcbJZqc494qJbB4-riM,9000
-mat3ra_esse-2025.5.13.post0.dist-info/WHEEL,sha256=DnLRTWE75wApRYVsjgc6wsVswC54sMSJhAEd4xhDpBk,91
-mat3ra_esse-2025.5.13.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
-mat3ra_esse-2025.5.13.post0.dist-info/RECORD,,
+mat3ra_esse-2025.5.16.post0.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
+mat3ra_esse-2025.5.16.post0.dist-info/METADATA,sha256=04lS7Ed5xaQgwfyPsfFG_rJuU6xGMvWim4avVPx4rzw,9000
+mat3ra_esse-2025.5.16.post0.dist-info/WHEEL,sha256=Nw36Djuh_5VDukK0H78QzOX-_FQEo6V37m3nkm96gtU,91
+mat3ra_esse-2025.5.16.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
+mat3ra_esse-2025.5.16.post0.dist-info/RECORD,,

{mat3ra_esse-2025.5.13.post0.dist-info → mat3ra_esse-2025.5.16.post0.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (80.4.0)
+Generator: setuptools (80.7.1)
 Root-Is-Purelib: true
 Tag: py3-none-any
 

mat3ra/esse/models/material/reusable/slab/thickness.py

@@ -1,16 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  material/reusable/slab/number_of_layers.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from typing import Optional
-
-from pydantic import Field, RootModel, conint
-
-
-class number_of_layersSchema(RootModel[Optional[conint(ge=1)]]):
-    root: Optional[conint(ge=1)] = Field(1, title="number_of_layers Schema")
-    """
-    Number of atomic layers in a structural component
-    """