mat3ra-esse 2025.8.9.post0__py3-none-any.whl → 2025.8.20.post0__py3-none-any.whl
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- mat3ra/esse/data/examples.py +1 -1
- mat3ra/esse/data/schemas.py +1 -1
- mat3ra/esse/models/core/reference/__init__.py +5 -5
- mat3ra/esse/models/core/reference/experiment/__init__.py +2 -2
- mat3ra/esse/models/job/__init__.py +21 -21
- mat3ra/esse/models/material/__init__.py +8 -8
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +17 -17
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +17 -17
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +8 -8
- mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +8 -8
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +26 -26
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +17 -17
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +17 -17
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +17 -17
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +26 -26
- mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +8 -8
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +26 -26
- mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
- mat3ra/esse/models/property/meta.py +2 -2
- mat3ra/esse/models/property/raw.py +2 -2
- mat3ra/esse/models/property/source.py +2 -2
- mat3ra/esse/models/software/template.py +2 -1
- mat3ra/esse/models/software_directory/modeling/unit/execution.py +1 -1
- mat3ra/esse/models/software_directory/scripting/unit/execution.py +1 -1
- mat3ra/esse/models/workflow/__init__.py +19 -19
- mat3ra/esse/models/workflow/subworkflow/__init__.py +6 -6
- mat3ra/esse/models/workflow/subworkflow/unit.py +6 -6
- mat3ra/esse/models/workflow/unit/__init__.py +8 -8
- mat3ra/esse/models/workflow/unit/input/_input.py +1 -1
- mat3ra/esse/models/workflow/unit/input/_inputItem.py +3 -1
- {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/METADATA +1 -1
- {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/RECORD +41 -56
- mat3ra/esse/models/software_directory/ml/__init__.py +0 -3
- mat3ra/esse/models/software_directory/ml/exabyteml.py +0 -28
- mat3ra/esse/models/software_directory/ml/unit/__init__.py +0 -3
- mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +0 -879
- mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py +0 -3
- mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +0 -293
- mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +0 -293
- mat3ra/esse/models/software_directory/ml/unit/execution/score.py +0 -286
- mat3ra/esse/models/software_directory/ml/unit/execution/train.py +0 -297
- mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +0 -276
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +0 -167
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +0 -144
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +0 -163
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +0 -148
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +0 -144
- {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/WHEEL +0 -0
- {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/licenses/LICENSE.md +0 -0
- {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/top_level.txt +0 -0
mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py
CHANGED
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@@ -285,7 +285,7 @@ class VolumeSchema(BaseModel):
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class Name477(Enum):
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symmetry = "symmetry"
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name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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atomsTooClose = "atomsTooClose"
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class MaterialConsistencyCheckSchema(BaseModel):
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class MaterialConsistencyCheckSchema62(BaseModel):
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name:
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name: Name542
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"""
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Name of the consistency check that is performed, which is listed in an enum.
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"""
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@@ -432,7 +432,7 @@ class VolumeSchema(BaseModel):
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value: float
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class
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class Name544(Enum):
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density = "density"
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value: float
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class
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class Name545(Enum):
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symmetry = "symmetry"
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@@ -475,7 +475,7 @@ class SymmetrySchema(BaseModel):
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name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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class
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class Name546(Enum):
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elemental_ratio = "elemental_ratio"
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"""
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class
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class Name547(Enum):
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p_norm = "p-norm"
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@@ -501,7 +501,7 @@ class PNorm(BaseModel):
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class
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class Name548(Enum):
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inchi = "inchi"
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@@ -510,7 +510,7 @@ class InChIRepresentationSchema(BaseModel):
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value: str
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class
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class Name549(Enum):
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inchi_key = "inchi_key"
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@@ -589,7 +589,7 @@ class FileSourceSchema(BaseModel):
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"""
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class
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+
class Name550(Enum):
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default = "default"
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atomsTooClose = "atomsTooClose"
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atomsOverlap = "atomsOverlap"
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@@ -602,7 +602,7 @@ class Severity(Enum):
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class MaterialConsistencyCheckSchema(BaseModel):
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name:
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+
name: Name550
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"""
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Name of the consistency check that is performed, which is listed in an enum.
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"""
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@@ -916,7 +916,7 @@ class LatticeSchema64(BaseModel):
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)
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class
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+
class Name551(Enum):
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volume = "volume"
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@@ -930,7 +930,7 @@ class VolumeSchema64(BaseModel):
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value: float
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class
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class Name552(Enum):
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density = "density"
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@@ -953,7 +953,7 @@ class ScalarSchema65(BaseModel):
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value: float
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-
class
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+
class Name553(Enum):
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symmetry = "symmetry"
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@@ -973,7 +973,7 @@ class SymmetrySchema64(BaseModel):
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name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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class
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+
class Name554(Enum):
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elemental_ratio = "elemental_ratio"
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@@ -986,7 +986,7 @@ class ElementalRatio65(BaseModel):
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|
"""
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|
-
class
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+
class Name555(Enum):
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p_norm = "p-norm"
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@@ -999,7 +999,7 @@ class PNorm64(BaseModel):
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value: float
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|
-
class
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+
class Name556(Enum):
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inchi = "inchi"
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@@ -1008,7 +1008,7 @@ class InChIRepresentationSchema65(BaseModel):
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value: str
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-
class
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+
class Name557(Enum):
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1012
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inchi_key = "inchi_key"
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@@ -1041,14 +1041,14 @@ class DerivedPropertiesSchema65(
|
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] = Field(..., discriminator="name")
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-
class
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+
class Name558(Enum):
|
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default = "default"
|
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1046
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atomsTooClose = "atomsTooClose"
|
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1047
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atomsOverlap = "atomsOverlap"
|
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|
class MaterialConsistencyCheckSchema64(BaseModel):
|
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1051
|
-
name:
|
|
1051
|
+
name: Name558
|
|
1052
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|
"""
|
|
1053
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|
Name of the consistency check that is performed, which is listed in an enum.
|
|
1054
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|
"""
|
|
@@ -419,7 +419,7 @@ class VolumeSchema(BaseModel):
|
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|
value: float
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420
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421
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|
|
422
|
-
class
|
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422
|
+
class Name588(Enum):
|
|
423
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|
density = "density"
|
|
424
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|
|
|
425
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|
|
|
@@ -442,7 +442,7 @@ class ScalarSchema(BaseModel):
|
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442
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|
value: float
|
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443
443
|
|
|
444
444
|
|
|
445
|
-
class
|
|
445
|
+
class Name589(Enum):
|
|
446
446
|
symmetry = "symmetry"
|
|
447
447
|
|
|
448
448
|
|
|
@@ -462,7 +462,7 @@ class SymmetrySchema(BaseModel):
|
|
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462
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|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
463
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|
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464
464
|
|
|
465
|
-
class
|
|
465
|
+
class Name590(Enum):
|
|
466
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|
elemental_ratio = "elemental_ratio"
|
|
467
467
|
|
|
468
468
|
|
|
@@ -475,7 +475,7 @@ class ElementalRatio(BaseModel):
|
|
|
475
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|
"""
|
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476
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|
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|
477
477
|
|
|
478
|
-
class
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|
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|
+
class Name591(Enum):
|
|
479
479
|
p_norm = "p-norm"
|
|
480
480
|
|
|
481
481
|
|
|
@@ -488,7 +488,7 @@ class PNorm(BaseModel):
|
|
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488
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|
value: float
|
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489
489
|
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|
490
490
|
|
|
491
|
-
class
|
|
491
|
+
class Name592(Enum):
|
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492
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|
inchi = "inchi"
|
|
493
493
|
|
|
494
494
|
|
|
@@ -497,7 +497,7 @@ class InChIRepresentationSchema(BaseModel):
|
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497
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|
value: str
|
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498
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|
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499
|
|
|
500
|
-
class
|
|
500
|
+
class Name593(Enum):
|
|
501
501
|
inchi_key = "inchi_key"
|
|
502
502
|
|
|
503
503
|
|
|
@@ -576,7 +576,7 @@ class FileSourceSchema(BaseModel):
|
|
|
576
576
|
"""
|
|
577
577
|
|
|
578
578
|
|
|
579
|
-
class
|
|
579
|
+
class Name594(Enum):
|
|
580
580
|
default = "default"
|
|
581
581
|
atomsTooClose = "atomsTooClose"
|
|
582
582
|
atomsOverlap = "atomsOverlap"
|
|
@@ -589,7 +589,7 @@ class Severity(Enum):
|
|
|
589
589
|
|
|
590
590
|
|
|
591
591
|
class MaterialConsistencyCheckSchema(BaseModel):
|
|
592
|
-
name:
|
|
592
|
+
name: Name594
|
|
593
593
|
"""
|
|
594
594
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
595
595
|
"""
|
|
@@ -895,7 +895,7 @@ class LatticeSchema68(BaseModel):
|
|
|
895
895
|
)
|
|
896
896
|
|
|
897
897
|
|
|
898
|
-
class
|
|
898
|
+
class Name595(Enum):
|
|
899
899
|
volume = "volume"
|
|
900
900
|
|
|
901
901
|
|
|
@@ -909,7 +909,7 @@ class VolumeSchema68(BaseModel):
|
|
|
909
909
|
value: float
|
|
910
910
|
|
|
911
911
|
|
|
912
|
-
class
|
|
912
|
+
class Name596(Enum):
|
|
913
913
|
density = "density"
|
|
914
914
|
|
|
915
915
|
|
|
@@ -932,7 +932,7 @@ class ScalarSchema70(BaseModel):
|
|
|
932
932
|
value: float
|
|
933
933
|
|
|
934
934
|
|
|
935
|
-
class
|
|
935
|
+
class Name597(Enum):
|
|
936
936
|
symmetry = "symmetry"
|
|
937
937
|
|
|
938
938
|
|
|
@@ -952,7 +952,7 @@ class SymmetrySchema68(BaseModel):
|
|
|
952
952
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
953
953
|
|
|
954
954
|
|
|
955
|
-
class
|
|
955
|
+
class Name598(Enum):
|
|
956
956
|
elemental_ratio = "elemental_ratio"
|
|
957
957
|
|
|
958
958
|
|
|
@@ -965,7 +965,7 @@ class ElementalRatio69(BaseModel):
|
|
|
965
965
|
"""
|
|
966
966
|
|
|
967
967
|
|
|
968
|
-
class
|
|
968
|
+
class Name599(Enum):
|
|
969
969
|
p_norm = "p-norm"
|
|
970
970
|
|
|
971
971
|
|
|
@@ -978,7 +978,7 @@ class PNorm69(BaseModel):
|
|
|
978
978
|
value: float
|
|
979
979
|
|
|
980
980
|
|
|
981
|
-
class
|
|
981
|
+
class Name600(Enum):
|
|
982
982
|
inchi = "inchi"
|
|
983
983
|
|
|
984
984
|
|
|
@@ -987,7 +987,7 @@ class InChIRepresentationSchema69(BaseModel):
|
|
|
987
987
|
value: str
|
|
988
988
|
|
|
989
989
|
|
|
990
|
-
class
|
|
990
|
+
class Name601(Enum):
|
|
991
991
|
inchi_key = "inchi_key"
|
|
992
992
|
|
|
993
993
|
|
|
@@ -1020,14 +1020,14 @@ class DerivedPropertiesSchema69(
|
|
|
1020
1020
|
] = Field(..., discriminator="name")
|
|
1021
1021
|
|
|
1022
1022
|
|
|
1023
|
-
class
|
|
1023
|
+
class Name602(Enum):
|
|
1024
1024
|
default = "default"
|
|
1025
1025
|
atomsTooClose = "atomsTooClose"
|
|
1026
1026
|
atomsOverlap = "atomsOverlap"
|
|
1027
1027
|
|
|
1028
1028
|
|
|
1029
1029
|
class MaterialConsistencyCheckSchema68(BaseModel):
|
|
1030
|
-
name:
|
|
1030
|
+
name: Name602
|
|
1031
1031
|
"""
|
|
1032
1032
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
1033
1033
|
"""
|