mat3ra-esse 2025.8.20.post0__py3-none-any.whl → 2025.10.8.post0__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Potentially problematic release.
This version of mat3ra-esse might be problematic. Click here for more details.
- mat3ra/esse/data/examples.py +1 -1
- mat3ra/esse/data/schemas.py +1 -1
- mat3ra/esse/models/core/abstract/_2d_data.py +2 -2
- mat3ra/esse/models/core/abstract/_2d_plot.py +2 -6
- mat3ra/esse/models/core/primitive/_1d_data_series.py +3 -3
- mat3ra/esse/models/core/primitive/axis_3d_names_enum.py +13 -0
- mat3ra/esse/models/core/reference/__init__.py +8 -8
- mat3ra/esse/models/core/reference/exabyte.py +2 -8
- mat3ra/esse/models/core/reference/experiment/__init__.py +2 -2
- mat3ra/esse/models/core/reusable/coordinate_conditions/__init__.py +1 -78
- mat3ra/esse/models/core/reusable/coordinate_conditions/index.py +80 -0
- mat3ra/esse/models/core/reusable/hubbard_parameters.py +48 -0
- mat3ra/esse/models/core/reusable/kpoint.py +16 -0
- mat3ra/esse/models/core/reusable/repetition.py +14 -0
- mat3ra/esse/models/definitions/material.py +13 -0
- mat3ra/esse/models/element.py +10 -8
- mat3ra/esse/models/job/__init__.py +62 -62
- mat3ra/esse/models/material/__init__.py +12 -12
- mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py +80 -80
- mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py +80 -80
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py +35 -35
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py +80 -80
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py +53 -53
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py +53 -53
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +29 -29
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +32 -32
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +12 -12
- mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +12 -12
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +52 -52
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +32 -32
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +32 -32
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +32 -32
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.py +1151 -0
- mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py +17 -17
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +12 -12
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +12 -12
- mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +12 -12
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +12 -12
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +12 -12
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +12 -12
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +52 -52
- mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +12 -12
- mat3ra/esse/models/methods_directory/physical/psp/__init__.py +2 -2
- mat3ra/esse/models/methods_directory/physical/psp/file.py +2 -2
- mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py +2 -2
- mat3ra/esse/models/properties_directory/derived_properties.py +6 -6
- mat3ra/esse/models/properties_directory/elemental/atomic_radius.py +1 -1
- mat3ra/esse/models/properties_directory/elemental/electronegativity.py +1 -2
- mat3ra/esse/models/properties_directory/elemental/ionization_potential.py +3 -4
- mat3ra/esse/models/properties_directory/jupyter_notebook_endpoint.py +20 -0
- mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +4 -8
- mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +5 -9
- mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py +4 -8
- mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +5 -8
- mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/file_content.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/final_structure.py +22 -0
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py +4 -4
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py +3 -4
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py +3 -4
- mat3ra/esse/models/properties_directory/non_scalar/is_relaxed.py +22 -0
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +10 -14
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +10 -14
- mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py +8 -12
- mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py +8 -12
- mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py +5 -7
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +64 -51
- mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +10 -14
- mat3ra/esse/models/properties_directory/non_scalar/workflow.py +2234 -0
- mat3ra/esse/models/properties_directory/reusable/__init__.py +3 -0
- mat3ra/esse/models/properties_directory/reusable/hubbard_parameters.py +48 -0
- mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +1 -1
- mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +1 -1
- mat3ra/esse/models/properties_directory/scalar/formation_energy.py +1 -1
- mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/pressure.py +3 -4
- mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/surface_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/total_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/total_force.py +3 -4
- mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +3 -3
- mat3ra/esse/models/properties_directory/structural/atomic_forces.py +5 -5
- mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints_property.py +3 -3
- mat3ra/esse/models/properties_directory/structural/basis/boundary_conditions.py +30 -0
- mat3ra/esse/models/properties_directory/structural/basis/predicted_properties.py +82 -0
- mat3ra/esse/models/properties_directory/structural/lattice/units/__init__.py +23 -1
- mat3ra/esse/models/properties_directory/structural/magnetic_moments.py +5 -5
- mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +5 -5
- mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py +1 -1
- mat3ra/esse/models/properties_directory/structural/patterns/ring.py +1 -1
- mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py +1 -1
- mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py +4 -4
- mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +6 -6
- mat3ra/esse/models/property/base.py +1492 -14
- mat3ra/esse/models/property/holder.py +3568 -0
- mat3ra/esse/models/property/meta_holder/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/__init__.py +3 -0
- mat3ra/esse/models/property/meta_holder/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/g.py +31 -0
- mat3ra/esse/models/property/meta_holder.py +140 -0
- mat3ra/esse/models/property/proto_holder.py +86 -0
- mat3ra/esse/models/property/raw.py +27 -11
- mat3ra/esse/models/property/source.py +26 -3
- mat3ra/esse/models/workflow/__init__.py +54 -54
- mat3ra/esse/models/workflow/base_flow.py +4 -4
- mat3ra/esse/models/workflow/subworkflow/__init__.py +13 -13
- mat3ra/esse/models/workflow/subworkflow/unit.py +10 -10
- mat3ra/esse/models/workflow/unit/__init__.py +12 -12
- mat3ra/esse/models/workflow/unit/io/__init__.py +4 -4
- mat3ra/esse/models/workflow/unit/io/db.py +2 -2
- mat3ra/esse/models/workflow/unit/io/object_storage.py +1 -1
- {mat3ra_esse-2025.8.20.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/METADATA +1 -1
- {mat3ra_esse-2025.8.20.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/RECORD +122 -103
- mat3ra/esse/models/property/meta.py +0 -200
- {mat3ra_esse-2025.8.20.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/WHEEL +0 -0
- {mat3ra_esse-2025.8.20.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/licenses/LICENSE.md +0 -0
- {mat3ra_esse-2025.8.20.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/top_level.txt +0 -0
|
@@ -285,7 +285,7 @@ class VolumeSchema(BaseModel):
|
|
|
285
285
|
value: float
|
|
286
286
|
|
|
287
287
|
|
|
288
|
-
class
|
|
288
|
+
class Name410(Enum):
|
|
289
289
|
density = "density"
|
|
290
290
|
|
|
291
291
|
|
|
@@ -308,7 +308,7 @@ class ScalarSchema(BaseModel):
|
|
|
308
308
|
value: float
|
|
309
309
|
|
|
310
310
|
|
|
311
|
-
class
|
|
311
|
+
class Name411(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 Name412(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 Name413(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 Name414(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 Name415(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 Name416(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: Name416
|
|
459
459
|
"""
|
|
460
460
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
461
461
|
"""
|
|
@@ -285,30 +285,30 @@ class VolumeSchema(BaseModel):
|
|
|
285
285
|
value: float
|
|
286
286
|
|
|
287
287
|
|
|
288
|
-
class
|
|
288
|
+
class Name699(Enum):
|
|
289
289
|
density = "density"
|
|
290
290
|
|
|
291
291
|
|
|
292
|
-
class
|
|
292
|
+
class Units305(Enum):
|
|
293
293
|
g_cm_3 = "g/cm^3"
|
|
294
294
|
|
|
295
295
|
|
|
296
296
|
class DensitySchema(BaseModel):
|
|
297
297
|
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
298
|
-
units: Optional[
|
|
298
|
+
units: Optional[Units305] = None
|
|
299
299
|
value: float
|
|
300
300
|
|
|
301
301
|
|
|
302
|
-
class
|
|
302
|
+
class Units306(Enum):
|
|
303
303
|
angstrom = "angstrom"
|
|
304
304
|
|
|
305
305
|
|
|
306
306
|
class ScalarSchema(BaseModel):
|
|
307
|
-
units: Optional[
|
|
307
|
+
units: Optional[Units306] = None
|
|
308
308
|
value: float
|
|
309
309
|
|
|
310
310
|
|
|
311
|
-
class
|
|
311
|
+
class Name700(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 Name701(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 Name702(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 Name703(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 Name704(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 Name705(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: Name705
|
|
459
459
|
"""
|
|
460
460
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
461
461
|
"""
|
|
@@ -285,30 +285,30 @@ class VolumeSchema(BaseModel):
|
|
|
285
285
|
value: float
|
|
286
286
|
|
|
287
287
|
|
|
288
|
-
class
|
|
288
|
+
class Name707(Enum):
|
|
289
289
|
density = "density"
|
|
290
290
|
|
|
291
291
|
|
|
292
|
-
class
|
|
292
|
+
class Units308(Enum):
|
|
293
293
|
g_cm_3 = "g/cm^3"
|
|
294
294
|
|
|
295
295
|
|
|
296
296
|
class DensitySchema(BaseModel):
|
|
297
297
|
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
298
|
-
units: Optional[
|
|
298
|
+
units: Optional[Units308] = None
|
|
299
299
|
value: float
|
|
300
300
|
|
|
301
301
|
|
|
302
|
-
class
|
|
302
|
+
class Units309(Enum):
|
|
303
303
|
angstrom = "angstrom"
|
|
304
304
|
|
|
305
305
|
|
|
306
306
|
class ScalarSchema(BaseModel):
|
|
307
|
-
units: Optional[
|
|
307
|
+
units: Optional[Units309] = None
|
|
308
308
|
value: float
|
|
309
309
|
|
|
310
310
|
|
|
311
|
-
class
|
|
311
|
+
class Name708(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 Name709(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 Name710(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 Name711(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 Name712(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 Name713(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: Name713
|
|
459
459
|
"""
|
|
460
460
|
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
|
@@ -285,30 +285,30 @@ class VolumeSchema(BaseModel):
|
|
|
285
285
|
value: float
|
|
286
286
|
|
|
287
287
|
|
|
288
|
-
class
|
|
288
|
+
class Name732(Enum):
|
|
289
289
|
density = "density"
|
|
290
290
|
|
|
291
291
|
|
|
292
|
-
class
|
|
292
|
+
class Units318(Enum):
|
|
293
293
|
g_cm_3 = "g/cm^3"
|
|
294
294
|
|
|
295
295
|
|
|
296
296
|
class DensitySchema(BaseModel):
|
|
297
297
|
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
298
|
-
units: Optional[
|
|
298
|
+
units: Optional[Units318] = None
|
|
299
299
|
value: float
|
|
300
300
|
|
|
301
301
|
|
|
302
|
-
class
|
|
302
|
+
class Units319(Enum):
|
|
303
303
|
angstrom = "angstrom"
|
|
304
304
|
|
|
305
305
|
|
|
306
306
|
class ScalarSchema(BaseModel):
|
|
307
|
-
units: Optional[
|
|
307
|
+
units: Optional[Units319] = None
|
|
308
308
|
value: float
|
|
309
309
|
|
|
310
310
|
|
|
311
|
-
class
|
|
311
|
+
class Name733(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 Name734(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 Name735(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 Name736(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 Name737(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 Name738(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: Name738
|
|
459
459
|
"""
|
|
460
460
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
461
461
|
"""
|
|
@@ -285,7 +285,7 @@ class VolumeSchema(BaseModel):
|
|
|
285
285
|
value: float
|
|
286
286
|
|
|
287
287
|
|
|
288
|
-
class
|
|
288
|
+
class Name434(Enum):
|
|
289
289
|
density = "density"
|
|
290
290
|
|
|
291
291
|
|
|
@@ -308,7 +308,7 @@ class ScalarSchema(BaseModel):
|
|
|
308
308
|
value: float
|
|
309
309
|
|
|
310
310
|
|
|
311
|
-
class
|
|
311
|
+
class Name435(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 Name436(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 Name437(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 Name438(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 Name439(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 Name440(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: Name440
|
|
459
459
|
"""
|
|
460
460
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
461
461
|
"""
|