mat3ra-esse 2025.8.14.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/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-2025.8.14.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/METADATA +1 -1
- {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/RECORD +36 -51
- 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-2025.8.14.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/WHEEL +0 -0
- {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/licenses/LICENSE.md +0 -0
- {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/top_level.txt +0 -0
mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py
CHANGED
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@@ -427,7 +427,7 @@ class VolumeSchema(BaseModel):
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class Name628(Enum):
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density = "density"
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class Name629(Enum):
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symmetry = "symmetry"
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name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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class Name630(Enum):
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p_norm = "p-norm"
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inchi = "inchi"
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class Name634(Enum):
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default = "default"
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atomsTooClose = "atomsTooClose"
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atomsOverlap = "atomsOverlap"
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class MaterialConsistencyCheckSchema(BaseModel):
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volume = "volume"
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mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py
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class Name717(Enum):
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class Name718(Enum):
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default = "default"
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atomsTooClose = "atomsTooClose"
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class MaterialConsistencyCheckSchema(BaseModel):
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name:
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name: Name718
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"""
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"""
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class Name645(Enum):
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class Name646(Enum):
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symmetry = "symmetry"
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name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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class Name647(Enum):
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elemental_ratio = "elemental_ratio"
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class Name648(Enum):
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p_norm = "p-norm"
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class Name649(Enum):
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class Name650(Enum):
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inchi_key = "inchi_key"
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"""
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class
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class Name651(Enum):
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default = "default"
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atomsTooClose = "atomsTooClose"
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atomsOverlap = "atomsOverlap"
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@@ -455,7 +455,7 @@ class Severity(Enum):
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class MaterialConsistencyCheckSchema(BaseModel):
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name:
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+
name: Name651
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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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@@ -285,7 +285,7 @@ class VolumeSchema(BaseModel):
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class Name653(Enum):
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density = "density"
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@@ -308,7 +308,7 @@ class ScalarSchema(BaseModel):
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class
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+
class Name654(Enum):
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symmetry = "symmetry"
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@@ -328,7 +328,7 @@ 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 Name655(Enum):
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elemental_ratio = "elemental_ratio"
|
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333
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@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
|
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|
"""
|
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class
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|
+
class Name656(Enum):
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p_norm = "p-norm"
|
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@@ -354,7 +354,7 @@ class PNorm(BaseModel):
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|
value: float
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-
class
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+
class Name657(Enum):
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|
inchi = "inchi"
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@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
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|
value: str
|
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|
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|
-
class
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|
+
class Name658(Enum):
|
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|
inchi_key = "inchi_key"
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368
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@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
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|
"""
|
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|
-
class
|
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|
+
class Name659(Enum):
|
|
446
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|
default = "default"
|
|
447
447
|
atomsTooClose = "atomsTooClose"
|
|
448
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|
atomsOverlap = "atomsOverlap"
|
|
@@ -455,7 +455,7 @@ class Severity(Enum):
|
|
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455
455
|
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456
456
|
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|
457
457
|
class MaterialConsistencyCheckSchema(BaseModel):
|
|
458
|
-
name:
|
|
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|
+
name: Name659
|
|
459
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|
"""
|
|
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|
Name of the consistency check that is performed, which is listed in an enum.
|
|
461
461
|
"""
|
mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py
CHANGED
|
@@ -285,7 +285,7 @@ class VolumeSchema(BaseModel):
|
|
|
285
285
|
value: float
|
|
286
286
|
|
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287
|
|
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|
-
class
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|
+
class Name678(Enum):
|
|
289
289
|
density = "density"
|
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290
290
|
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291
291
|
|
|
@@ -308,7 +308,7 @@ class ScalarSchema(BaseModel):
|
|
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308
308
|
value: float
|
|
309
309
|
|
|
310
310
|
|
|
311
|
-
class
|
|
311
|
+
class Name679(Enum):
|
|
312
312
|
symmetry = "symmetry"
|
|
313
313
|
|
|
314
314
|
|
|
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
|
|
|
328
328
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
329
329
|
|
|
330
330
|
|
|
331
|
-
class
|
|
331
|
+
class Name680(Enum):
|
|
332
332
|
elemental_ratio = "elemental_ratio"
|
|
333
333
|
|
|
334
334
|
|
|
@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
|
|
|
341
341
|
"""
|
|
342
342
|
|
|
343
343
|
|
|
344
|
-
class
|
|
344
|
+
class Name681(Enum):
|
|
345
345
|
p_norm = "p-norm"
|
|
346
346
|
|
|
347
347
|
|
|
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
|
|
|
354
354
|
value: float
|
|
355
355
|
|
|
356
356
|
|
|
357
|
-
class
|
|
357
|
+
class Name682(Enum):
|
|
358
358
|
inchi = "inchi"
|
|
359
359
|
|
|
360
360
|
|
|
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
|
|
|
363
363
|
value: str
|
|
364
364
|
|
|
365
365
|
|
|
366
|
-
class
|
|
366
|
+
class Name683(Enum):
|
|
367
367
|
inchi_key = "inchi_key"
|
|
368
368
|
|
|
369
369
|
|
|
@@ -442,7 +442,7 @@ class FileSourceSchema(BaseModel):
|
|
|
442
442
|
"""
|
|
443
443
|
|
|
444
444
|
|
|
445
|
-
class
|
|
445
|
+
class Name684(Enum):
|
|
446
446
|
default = "default"
|
|
447
447
|
atomsTooClose = "atomsTooClose"
|
|
448
448
|
atomsOverlap = "atomsOverlap"
|
|
@@ -455,7 +455,7 @@ class Severity(Enum):
|
|
|
455
455
|
|
|
456
456
|
|
|
457
457
|
class MaterialConsistencyCheckSchema(BaseModel):
|
|
458
|
-
name:
|
|
458
|
+
name: Name684
|
|
459
459
|
"""
|
|
460
460
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
461
461
|
"""
|