mat3ra-esse 2025.8.14.post0__py3-none-any.whl → 2025.10.8.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/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/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/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 +24 -1
- mat3ra/esse/models/workflow/__init__.py +54 -54
- mat3ra/esse/models/workflow/base_flow.py +4 -4
- mat3ra/esse/models/workflow/subworkflow/__init__.py +7 -7
- 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-2025.8.14.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/METADATA +1 -1
- {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/RECORD +122 -118
- mat3ra/esse/models/property/meta.py +0 -200
- mat3ra/esse/models/software_directory/ml/exabyteml.py +0 -28
- 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/models/{software_directory/ml → properties_directory/reusable}/__init__.py +0 -0
- /mat3ra/esse/models/{software_directory/ml/unit → property/meta_holder/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e}/__init__.py +0 -0
- {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/WHEEL +0 -0
- {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/licenses/LICENSE.md +0 -0
- {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/top_level.txt +0 -0
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elemental_ratio = "elemental_ratio"
|
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@@ -1435,7 +1435,7 @@ class ElementalRatio6(BaseModel):
|
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"""
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-
class
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+
class Name60(Enum):
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p_norm = "p-norm"
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@@ -1448,7 +1448,7 @@ class PNorm6(BaseModel):
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value: float
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-
class
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+
class Name61(Enum):
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inchi = "inchi"
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@@ -1457,7 +1457,7 @@ class InChIRepresentationSchema6(BaseModel):
|
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value: str
|
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-
class
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+
class Name62(Enum):
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inchi_key = "inchi_key"
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@@ -1490,14 +1490,14 @@ class DerivedPropertiesSchema6(
|
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] = Field(..., discriminator="name")
|
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class
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+
class Name63(Enum):
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default = "default"
|
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atomsTooClose = "atomsTooClose"
|
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atomsOverlap = "atomsOverlap"
|
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class MaterialConsistencyCheckSchema6(BaseModel):
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name:
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+
name: Name63
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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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@@ -1797,7 +1797,7 @@ class LatticeSchema7(BaseModel):
|
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)
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class
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+
class Name64(Enum):
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volume = "volume"
|
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|
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@@ -1811,7 +1811,7 @@ class VolumeSchema7(BaseModel):
|
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value: float
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-
class
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+
class Name65(Enum):
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|
density = "density"
|
|
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|
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@@ -1834,7 +1834,7 @@ class ScalarSchema8(BaseModel):
|
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|
value: float
|
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|
-
class
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+
class Name66(Enum):
|
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|
symmetry = "symmetry"
|
|
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|
|
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|
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|
@@ -1854,7 +1854,7 @@ class SymmetrySchema7(BaseModel):
|
|
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|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
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|
|
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|
|
|
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|
-
class
|
|
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|
+
class Name67(Enum):
|
|
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|
elemental_ratio = "elemental_ratio"
|
|
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|
|
|
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|
|
|
@@ -1867,7 +1867,7 @@ class ElementalRatio7(BaseModel):
|
|
|
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1867
|
"""
|
|
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1868
|
|
|
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|
|
|
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|
-
class
|
|
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|
+
class Name68(Enum):
|
|
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1871
|
p_norm = "p-norm"
|
|
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1872
|
|
|
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|
|
|
@@ -1880,7 +1880,7 @@ class PNorm7(BaseModel):
|
|
|
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|
value: float
|
|
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1881
|
|
|
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1882
|
|
|
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|
-
class
|
|
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|
+
class Name69(Enum):
|
|
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1884
|
inchi = "inchi"
|
|
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1885
|
|
|
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1886
|
|
|
@@ -1889,7 +1889,7 @@ class InChIRepresentationSchema7(BaseModel):
|
|
|
1889
1889
|
value: str
|
|
1890
1890
|
|
|
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1891
|
|
|
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|
-
class
|
|
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|
+
class Name70(Enum):
|
|
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1893
|
inchi_key = "inchi_key"
|
|
1894
1894
|
|
|
1895
1895
|
|
|
@@ -1922,14 +1922,14 @@ class DerivedPropertiesSchema7(
|
|
|
1922
1922
|
] = Field(..., discriminator="name")
|
|
1923
1923
|
|
|
1924
1924
|
|
|
1925
|
-
class
|
|
1925
|
+
class Name71(Enum):
|
|
1926
1926
|
default = "default"
|
|
1927
1927
|
atomsTooClose = "atomsTooClose"
|
|
1928
1928
|
atomsOverlap = "atomsOverlap"
|
|
1929
1929
|
|
|
1930
1930
|
|
|
1931
1931
|
class MaterialConsistencyCheckSchema7(BaseModel):
|
|
1932
|
-
name:
|
|
1932
|
+
name: Name71
|
|
1933
1933
|
"""
|
|
1934
1934
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
1935
1935
|
"""
|
|
@@ -2260,7 +2260,7 @@ class LatticeSchema8(BaseModel):
|
|
|
2260
2260
|
)
|
|
2261
2261
|
|
|
2262
2262
|
|
|
2263
|
-
class
|
|
2263
|
+
class Name72(Enum):
|
|
2264
2264
|
volume = "volume"
|
|
2265
2265
|
|
|
2266
2266
|
|
|
@@ -2274,7 +2274,7 @@ class VolumeSchema8(BaseModel):
|
|
|
2274
2274
|
value: float
|
|
2275
2275
|
|
|
2276
2276
|
|
|
2277
|
-
class
|
|
2277
|
+
class Name73(Enum):
|
|
2278
2278
|
density = "density"
|
|
2279
2279
|
|
|
2280
2280
|
|
|
@@ -2297,7 +2297,7 @@ class ScalarSchema9(BaseModel):
|
|
|
2297
2297
|
value: float
|
|
2298
2298
|
|
|
2299
2299
|
|
|
2300
|
-
class
|
|
2300
|
+
class Name74(Enum):
|
|
2301
2301
|
symmetry = "symmetry"
|
|
2302
2302
|
|
|
2303
2303
|
|
|
@@ -2317,7 +2317,7 @@ class SymmetrySchema8(BaseModel):
|
|
|
2317
2317
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
2318
2318
|
|
|
2319
2319
|
|
|
2320
|
-
class
|
|
2320
|
+
class Name75(Enum):
|
|
2321
2321
|
elemental_ratio = "elemental_ratio"
|
|
2322
2322
|
|
|
2323
2323
|
|
|
@@ -2330,7 +2330,7 @@ class ElementalRatio8(BaseModel):
|
|
|
2330
2330
|
"""
|
|
2331
2331
|
|
|
2332
2332
|
|
|
2333
|
-
class
|
|
2333
|
+
class Name76(Enum):
|
|
2334
2334
|
p_norm = "p-norm"
|
|
2335
2335
|
|
|
2336
2336
|
|
|
@@ -2343,7 +2343,7 @@ class PNorm8(BaseModel):
|
|
|
2343
2343
|
value: float
|
|
2344
2344
|
|
|
2345
2345
|
|
|
2346
|
-
class
|
|
2346
|
+
class Name77(Enum):
|
|
2347
2347
|
inchi = "inchi"
|
|
2348
2348
|
|
|
2349
2349
|
|
|
@@ -2352,7 +2352,7 @@ class InChIRepresentationSchema8(BaseModel):
|
|
|
2352
2352
|
value: str
|
|
2353
2353
|
|
|
2354
2354
|
|
|
2355
|
-
class
|
|
2355
|
+
class Name78(Enum):
|
|
2356
2356
|
inchi_key = "inchi_key"
|
|
2357
2357
|
|
|
2358
2358
|
|
|
@@ -2385,14 +2385,14 @@ class DerivedPropertiesSchema8(
|
|
|
2385
2385
|
] = Field(..., discriminator="name")
|
|
2386
2386
|
|
|
2387
2387
|
|
|
2388
|
-
class
|
|
2388
|
+
class Name79(Enum):
|
|
2389
2389
|
default = "default"
|
|
2390
2390
|
atomsTooClose = "atomsTooClose"
|
|
2391
2391
|
atomsOverlap = "atomsOverlap"
|
|
2392
2392
|
|
|
2393
2393
|
|
|
2394
2394
|
class MaterialConsistencyCheckSchema8(BaseModel):
|
|
2395
|
-
name:
|
|
2395
|
+
name: Name79
|
|
2396
2396
|
"""
|
|
2397
2397
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
2398
2398
|
"""
|
|
@@ -2692,7 +2692,7 @@ class LatticeSchema9(BaseModel):
|
|
|
2692
2692
|
)
|
|
2693
2693
|
|
|
2694
2694
|
|
|
2695
|
-
class
|
|
2695
|
+
class Name80(Enum):
|
|
2696
2696
|
volume = "volume"
|
|
2697
2697
|
|
|
2698
2698
|
|
|
@@ -2706,7 +2706,7 @@ class VolumeSchema9(BaseModel):
|
|
|
2706
2706
|
value: float
|
|
2707
2707
|
|
|
2708
2708
|
|
|
2709
|
-
class
|
|
2709
|
+
class Name81(Enum):
|
|
2710
2710
|
density = "density"
|
|
2711
2711
|
|
|
2712
2712
|
|
|
@@ -2729,7 +2729,7 @@ class ScalarSchema10(BaseModel):
|
|
|
2729
2729
|
value: float
|
|
2730
2730
|
|
|
2731
2731
|
|
|
2732
|
-
class
|
|
2732
|
+
class Name82(Enum):
|
|
2733
2733
|
symmetry = "symmetry"
|
|
2734
2734
|
|
|
2735
2735
|
|
|
@@ -2749,7 +2749,7 @@ class SymmetrySchema9(BaseModel):
|
|
|
2749
2749
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
2750
2750
|
|
|
2751
2751
|
|
|
2752
|
-
class
|
|
2752
|
+
class Name83(Enum):
|
|
2753
2753
|
elemental_ratio = "elemental_ratio"
|
|
2754
2754
|
|
|
2755
2755
|
|
|
@@ -2762,7 +2762,7 @@ class ElementalRatio9(BaseModel):
|
|
|
2762
2762
|
"""
|
|
2763
2763
|
|
|
2764
2764
|
|
|
2765
|
-
class
|
|
2765
|
+
class Name84(Enum):
|
|
2766
2766
|
p_norm = "p-norm"
|
|
2767
2767
|
|
|
2768
2768
|
|
|
@@ -2775,7 +2775,7 @@ class PNorm9(BaseModel):
|
|
|
2775
2775
|
value: float
|
|
2776
2776
|
|
|
2777
2777
|
|
|
2778
|
-
class
|
|
2778
|
+
class Name85(Enum):
|
|
2779
2779
|
inchi = "inchi"
|
|
2780
2780
|
|
|
2781
2781
|
|
|
@@ -2784,7 +2784,7 @@ class InChIRepresentationSchema9(BaseModel):
|
|
|
2784
2784
|
value: str
|
|
2785
2785
|
|
|
2786
2786
|
|
|
2787
|
-
class
|
|
2787
|
+
class Name86(Enum):
|
|
2788
2788
|
inchi_key = "inchi_key"
|
|
2789
2789
|
|
|
2790
2790
|
|
|
@@ -2817,14 +2817,14 @@ class DerivedPropertiesSchema9(
|
|
|
2817
2817
|
] = Field(..., discriminator="name")
|
|
2818
2818
|
|
|
2819
2819
|
|
|
2820
|
-
class
|
|
2820
|
+
class Name87(Enum):
|
|
2821
2821
|
default = "default"
|
|
2822
2822
|
atomsTooClose = "atomsTooClose"
|
|
2823
2823
|
atomsOverlap = "atomsOverlap"
|
|
2824
2824
|
|
|
2825
2825
|
|
|
2826
2826
|
class MaterialConsistencyCheckSchema9(BaseModel):
|
|
2827
|
-
name:
|
|
2827
|
+
name: Name87
|
|
2828
2828
|
"""
|
|
2829
2829
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
2830
2830
|
"""
|
|
@@ -3143,7 +3143,7 @@ class LatticeSchema10(BaseModel):
|
|
|
3143
3143
|
)
|
|
3144
3144
|
|
|
3145
3145
|
|
|
3146
|
-
class
|
|
3146
|
+
class Name88(Enum):
|
|
3147
3147
|
volume = "volume"
|
|
3148
3148
|
|
|
3149
3149
|
|
|
@@ -3157,7 +3157,7 @@ class VolumeSchema10(BaseModel):
|
|
|
3157
3157
|
value: float
|
|
3158
3158
|
|
|
3159
3159
|
|
|
3160
|
-
class
|
|
3160
|
+
class Name89(Enum):
|
|
3161
3161
|
density = "density"
|
|
3162
3162
|
|
|
3163
3163
|
|
|
@@ -3180,7 +3180,7 @@ class ScalarSchema11(BaseModel):
|
|
|
3180
3180
|
value: float
|
|
3181
3181
|
|
|
3182
3182
|
|
|
3183
|
-
class
|
|
3183
|
+
class Name90(Enum):
|
|
3184
3184
|
symmetry = "symmetry"
|
|
3185
3185
|
|
|
3186
3186
|
|
|
@@ -3200,7 +3200,7 @@ class SymmetrySchema10(BaseModel):
|
|
|
3200
3200
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
3201
3201
|
|
|
3202
3202
|
|
|
3203
|
-
class
|
|
3203
|
+
class Name91(Enum):
|
|
3204
3204
|
elemental_ratio = "elemental_ratio"
|
|
3205
3205
|
|
|
3206
3206
|
|
|
@@ -3213,7 +3213,7 @@ class ElementalRatio10(BaseModel):
|
|
|
3213
3213
|
"""
|
|
3214
3214
|
|
|
3215
3215
|
|
|
3216
|
-
class
|
|
3216
|
+
class Name92(Enum):
|
|
3217
3217
|
p_norm = "p-norm"
|
|
3218
3218
|
|
|
3219
3219
|
|
|
@@ -3226,7 +3226,7 @@ class PNorm10(BaseModel):
|
|
|
3226
3226
|
value: float
|
|
3227
3227
|
|
|
3228
3228
|
|
|
3229
|
-
class
|
|
3229
|
+
class Name93(Enum):
|
|
3230
3230
|
inchi = "inchi"
|
|
3231
3231
|
|
|
3232
3232
|
|
|
@@ -3235,7 +3235,7 @@ class InChIRepresentationSchema10(BaseModel):
|
|
|
3235
3235
|
value: str
|
|
3236
3236
|
|
|
3237
3237
|
|
|
3238
|
-
class
|
|
3238
|
+
class Name94(Enum):
|
|
3239
3239
|
inchi_key = "inchi_key"
|
|
3240
3240
|
|
|
3241
3241
|
|
|
@@ -3268,14 +3268,14 @@ class DerivedPropertiesSchema10(
|
|
|
3268
3268
|
] = Field(..., discriminator="name")
|
|
3269
3269
|
|
|
3270
3270
|
|
|
3271
|
-
class
|
|
3271
|
+
class Name95(Enum):
|
|
3272
3272
|
default = "default"
|
|
3273
3273
|
atomsTooClose = "atomsTooClose"
|
|
3274
3274
|
atomsOverlap = "atomsOverlap"
|
|
3275
3275
|
|
|
3276
3276
|
|
|
3277
3277
|
class MaterialConsistencyCheckSchema10(BaseModel):
|
|
3278
|
-
name:
|
|
3278
|
+
name: Name95
|
|
3279
3279
|
"""
|
|
3280
3280
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
3281
3281
|
"""
|
|
@@ -3575,7 +3575,7 @@ class LatticeSchema11(BaseModel):
|
|
|
3575
3575
|
)
|
|
3576
3576
|
|
|
3577
3577
|
|
|
3578
|
-
class
|
|
3578
|
+
class Name96(Enum):
|
|
3579
3579
|
volume = "volume"
|
|
3580
3580
|
|
|
3581
3581
|
|
|
@@ -3589,7 +3589,7 @@ class VolumeSchema11(BaseModel):
|
|
|
3589
3589
|
value: float
|
|
3590
3590
|
|
|
3591
3591
|
|
|
3592
|
-
class
|
|
3592
|
+
class Name97(Enum):
|
|
3593
3593
|
density = "density"
|
|
3594
3594
|
|
|
3595
3595
|
|
|
@@ -3612,7 +3612,7 @@ class ScalarSchema12(BaseModel):
|
|
|
3612
3612
|
value: float
|
|
3613
3613
|
|
|
3614
3614
|
|
|
3615
|
-
class
|
|
3615
|
+
class Name98(Enum):
|
|
3616
3616
|
symmetry = "symmetry"
|
|
3617
3617
|
|
|
3618
3618
|
|
|
@@ -3632,7 +3632,7 @@ class SymmetrySchema11(BaseModel):
|
|
|
3632
3632
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
3633
3633
|
|
|
3634
3634
|
|
|
3635
|
-
class
|
|
3635
|
+
class Name99(Enum):
|
|
3636
3636
|
elemental_ratio = "elemental_ratio"
|
|
3637
3637
|
|
|
3638
3638
|
|
|
@@ -3645,7 +3645,7 @@ class ElementalRatio11(BaseModel):
|
|
|
3645
3645
|
"""
|
|
3646
3646
|
|
|
3647
3647
|
|
|
3648
|
-
class
|
|
3648
|
+
class Name100(Enum):
|
|
3649
3649
|
p_norm = "p-norm"
|
|
3650
3650
|
|
|
3651
3651
|
|
|
@@ -3658,7 +3658,7 @@ class PNorm11(BaseModel):
|
|
|
3658
3658
|
value: float
|
|
3659
3659
|
|
|
3660
3660
|
|
|
3661
|
-
class
|
|
3661
|
+
class Name101(Enum):
|
|
3662
3662
|
inchi = "inchi"
|
|
3663
3663
|
|
|
3664
3664
|
|
|
@@ -3667,7 +3667,7 @@ class InChIRepresentationSchema11(BaseModel):
|
|
|
3667
3667
|
value: str
|
|
3668
3668
|
|
|
3669
3669
|
|
|
3670
|
-
class
|
|
3670
|
+
class Name102(Enum):
|
|
3671
3671
|
inchi_key = "inchi_key"
|
|
3672
3672
|
|
|
3673
3673
|
|
|
@@ -3700,14 +3700,14 @@ class DerivedPropertiesSchema11(
|
|
|
3700
3700
|
] = Field(..., discriminator="name")
|
|
3701
3701
|
|
|
3702
3702
|
|
|
3703
|
-
class
|
|
3703
|
+
class Name103(Enum):
|
|
3704
3704
|
default = "default"
|
|
3705
3705
|
atomsTooClose = "atomsTooClose"
|
|
3706
3706
|
atomsOverlap = "atomsOverlap"
|
|
3707
3707
|
|
|
3708
3708
|
|
|
3709
3709
|
class MaterialConsistencyCheckSchema11(BaseModel):
|
|
3710
|
-
name:
|
|
3710
|
+
name: Name103
|
|
3711
3711
|
"""
|
|
3712
3712
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
3713
3713
|
"""
|
|
@@ -4025,7 +4025,7 @@ class LatticeSchema12(BaseModel):
|
|
|
4025
4025
|
)
|
|
4026
4026
|
|
|
4027
4027
|
|
|
4028
|
-
class
|
|
4028
|
+
class Name104(Enum):
|
|
4029
4029
|
volume = "volume"
|
|
4030
4030
|
|
|
4031
4031
|
|
|
@@ -4039,7 +4039,7 @@ class VolumeSchema12(BaseModel):
|
|
|
4039
4039
|
value: float
|
|
4040
4040
|
|
|
4041
4041
|
|
|
4042
|
-
class
|
|
4042
|
+
class Name105(Enum):
|
|
4043
4043
|
density = "density"
|
|
4044
4044
|
|
|
4045
4045
|
|
|
@@ -4062,7 +4062,7 @@ class ScalarSchema13(BaseModel):
|
|
|
4062
4062
|
value: float
|
|
4063
4063
|
|
|
4064
4064
|
|
|
4065
|
-
class
|
|
4065
|
+
class Name106(Enum):
|
|
4066
4066
|
symmetry = "symmetry"
|
|
4067
4067
|
|
|
4068
4068
|
|
|
@@ -4082,7 +4082,7 @@ class SymmetrySchema12(BaseModel):
|
|
|
4082
4082
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
4083
4083
|
|
|
4084
4084
|
|
|
4085
|
-
class
|
|
4085
|
+
class Name107(Enum):
|
|
4086
4086
|
elemental_ratio = "elemental_ratio"
|
|
4087
4087
|
|
|
4088
4088
|
|
|
@@ -4095,7 +4095,7 @@ class ElementalRatio12(BaseModel):
|
|
|
4095
4095
|
"""
|
|
4096
4096
|
|
|
4097
4097
|
|
|
4098
|
-
class
|
|
4098
|
+
class Name108(Enum):
|
|
4099
4099
|
p_norm = "p-norm"
|
|
4100
4100
|
|
|
4101
4101
|
|
|
@@ -4108,7 +4108,7 @@ class PNorm12(BaseModel):
|
|
|
4108
4108
|
value: float
|
|
4109
4109
|
|
|
4110
4110
|
|
|
4111
|
-
class
|
|
4111
|
+
class Name109(Enum):
|
|
4112
4112
|
inchi = "inchi"
|
|
4113
4113
|
|
|
4114
4114
|
|
|
@@ -4117,7 +4117,7 @@ class InChIRepresentationSchema12(BaseModel):
|
|
|
4117
4117
|
value: str
|
|
4118
4118
|
|
|
4119
4119
|
|
|
4120
|
-
class
|
|
4120
|
+
class Name110(Enum):
|
|
4121
4121
|
inchi_key = "inchi_key"
|
|
4122
4122
|
|
|
4123
4123
|
|
|
@@ -4150,14 +4150,14 @@ class DerivedPropertiesSchema12(
|
|
|
4150
4150
|
] = Field(..., discriminator="name")
|
|
4151
4151
|
|
|
4152
4152
|
|
|
4153
|
-
class
|
|
4153
|
+
class Name111(Enum):
|
|
4154
4154
|
default = "default"
|
|
4155
4155
|
atomsTooClose = "atomsTooClose"
|
|
4156
4156
|
atomsOverlap = "atomsOverlap"
|
|
4157
4157
|
|
|
4158
4158
|
|
|
4159
4159
|
class MaterialConsistencyCheckSchema12(BaseModel):
|
|
4160
|
-
name:
|
|
4160
|
+
name: Name111
|
|
4161
4161
|
"""
|
|
4162
4162
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
4163
4163
|
"""
|