mat3ra-esse 2025.8.20.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/__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
mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py
CHANGED
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name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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@@ -1449,7 +1449,7 @@ class InChIRepresentationSchema25(BaseModel):
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value: str
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-
class
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+
class Name214(Enum):
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inchi_key = "inchi_key"
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@@ -1482,14 +1482,14 @@ class DerivedPropertiesSchema25(
|
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] = Field(..., discriminator="name")
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-
class
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+
class Name215(Enum):
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default = "default"
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|
atomsTooClose = "atomsTooClose"
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atomsOverlap = "atomsOverlap"
|
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class MaterialConsistencyCheckSchema25(BaseModel):
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name:
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+
name: Name215
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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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@@ -1789,7 +1789,7 @@ class LatticeSchema26(BaseModel):
|
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)
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-
class
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+
class Name216(Enum):
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volume = "volume"
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@@ -1803,7 +1803,7 @@ class VolumeSchema26(BaseModel):
|
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value: float
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|
-
class
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|
+
class Name217(Enum):
|
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density = "density"
|
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@@ -1826,7 +1826,7 @@ class ScalarSchema27(BaseModel):
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value: float
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|
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|
-
class
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|
+
class Name218(Enum):
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|
symmetry = "symmetry"
|
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|
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|
@@ -1846,7 +1846,7 @@ class SymmetrySchema26(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 Name219(Enum):
|
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|
elemental_ratio = "elemental_ratio"
|
|
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|
@@ -1859,7 +1859,7 @@ class ElementalRatio26(BaseModel):
|
|
|
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|
"""
|
|
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|
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|
|
|
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|
-
class
|
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|
+
class Name220(Enum):
|
|
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|
p_norm = "p-norm"
|
|
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|
|
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|
|
|
@@ -1872,7 +1872,7 @@ class PNorm26(BaseModel):
|
|
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|
value: float
|
|
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1873
|
|
|
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|
|
|
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|
-
class
|
|
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|
+
class Name221(Enum):
|
|
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|
inchi = "inchi"
|
|
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|
|
|
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1878
|
|
|
@@ -1881,7 +1881,7 @@ class InChIRepresentationSchema26(BaseModel):
|
|
|
1881
1881
|
value: str
|
|
1882
1882
|
|
|
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|
|
|
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|
-
class
|
|
1884
|
+
class Name222(Enum):
|
|
1885
1885
|
inchi_key = "inchi_key"
|
|
1886
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|
|
|
1887
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|
|
|
@@ -1914,14 +1914,14 @@ class DerivedPropertiesSchema26(
|
|
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1914
1914
|
] = Field(..., discriminator="name")
|
|
1915
1915
|
|
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|
|
|
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|
-
class
|
|
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|
+
class Name223(Enum):
|
|
1918
1918
|
default = "default"
|
|
1919
1919
|
atomsTooClose = "atomsTooClose"
|
|
1920
1920
|
atomsOverlap = "atomsOverlap"
|
|
1921
1921
|
|
|
1922
1922
|
|
|
1923
1923
|
class MaterialConsistencyCheckSchema26(BaseModel):
|
|
1924
|
-
name:
|
|
1924
|
+
name: Name223
|
|
1925
1925
|
"""
|
|
1926
1926
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
1927
1927
|
"""
|
|
@@ -2227,7 +2227,7 @@ class LatticeSchema27(BaseModel):
|
|
|
2227
2227
|
)
|
|
2228
2228
|
|
|
2229
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|
|
|
2230
|
-
class
|
|
2230
|
+
class Name224(Enum):
|
|
2231
2231
|
volume = "volume"
|
|
2232
2232
|
|
|
2233
2233
|
|
|
@@ -2241,7 +2241,7 @@ class VolumeSchema27(BaseModel):
|
|
|
2241
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|
value: float
|
|
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2242
|
|
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2243
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|
|
|
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|
-
class
|
|
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|
+
class Name225(Enum):
|
|
2245
2245
|
density = "density"
|
|
2246
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|
|
|
2247
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|
|
|
@@ -2264,7 +2264,7 @@ class ScalarSchema28(BaseModel):
|
|
|
2264
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|
value: float
|
|
2265
2265
|
|
|
2266
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|
|
|
2267
|
-
class
|
|
2267
|
+
class Name226(Enum):
|
|
2268
2268
|
symmetry = "symmetry"
|
|
2269
2269
|
|
|
2270
2270
|
|
|
@@ -2284,7 +2284,7 @@ class SymmetrySchema27(BaseModel):
|
|
|
2284
2284
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
2285
2285
|
|
|
2286
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|
|
|
2287
|
-
class
|
|
2287
|
+
class Name227(Enum):
|
|
2288
2288
|
elemental_ratio = "elemental_ratio"
|
|
2289
2289
|
|
|
2290
2290
|
|
|
@@ -2297,7 +2297,7 @@ class ElementalRatio27(BaseModel):
|
|
|
2297
2297
|
"""
|
|
2298
2298
|
|
|
2299
2299
|
|
|
2300
|
-
class
|
|
2300
|
+
class Name228(Enum):
|
|
2301
2301
|
p_norm = "p-norm"
|
|
2302
2302
|
|
|
2303
2303
|
|
|
@@ -2310,7 +2310,7 @@ class PNorm27(BaseModel):
|
|
|
2310
2310
|
value: float
|
|
2311
2311
|
|
|
2312
2312
|
|
|
2313
|
-
class
|
|
2313
|
+
class Name229(Enum):
|
|
2314
2314
|
inchi = "inchi"
|
|
2315
2315
|
|
|
2316
2316
|
|
|
@@ -2319,7 +2319,7 @@ class InChIRepresentationSchema27(BaseModel):
|
|
|
2319
2319
|
value: str
|
|
2320
2320
|
|
|
2321
2321
|
|
|
2322
|
-
class
|
|
2322
|
+
class Name230(Enum):
|
|
2323
2323
|
inchi_key = "inchi_key"
|
|
2324
2324
|
|
|
2325
2325
|
|
|
@@ -2352,14 +2352,14 @@ class DerivedPropertiesSchema27(
|
|
|
2352
2352
|
] = Field(..., discriminator="name")
|
|
2353
2353
|
|
|
2354
2354
|
|
|
2355
|
-
class
|
|
2355
|
+
class Name231(Enum):
|
|
2356
2356
|
default = "default"
|
|
2357
2357
|
atomsTooClose = "atomsTooClose"
|
|
2358
2358
|
atomsOverlap = "atomsOverlap"
|
|
2359
2359
|
|
|
2360
2360
|
|
|
2361
2361
|
class MaterialConsistencyCheckSchema27(BaseModel):
|
|
2362
|
-
name:
|
|
2362
|
+
name: Name231
|
|
2363
2363
|
"""
|
|
2364
2364
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
2365
2365
|
"""
|
|
@@ -2714,7 +2714,7 @@ class LatticeSchema28(BaseModel):
|
|
|
2714
2714
|
)
|
|
2715
2715
|
|
|
2716
2716
|
|
|
2717
|
-
class
|
|
2717
|
+
class Name232(Enum):
|
|
2718
2718
|
volume = "volume"
|
|
2719
2719
|
|
|
2720
2720
|
|
|
@@ -2728,7 +2728,7 @@ class VolumeSchema28(BaseModel):
|
|
|
2728
2728
|
value: float
|
|
2729
2729
|
|
|
2730
2730
|
|
|
2731
|
-
class
|
|
2731
|
+
class Name233(Enum):
|
|
2732
2732
|
density = "density"
|
|
2733
2733
|
|
|
2734
2734
|
|
|
@@ -2751,7 +2751,7 @@ class ScalarSchema29(BaseModel):
|
|
|
2751
2751
|
value: float
|
|
2752
2752
|
|
|
2753
2753
|
|
|
2754
|
-
class
|
|
2754
|
+
class Name234(Enum):
|
|
2755
2755
|
symmetry = "symmetry"
|
|
2756
2756
|
|
|
2757
2757
|
|
|
@@ -2771,7 +2771,7 @@ class SymmetrySchema28(BaseModel):
|
|
|
2771
2771
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
2772
2772
|
|
|
2773
2773
|
|
|
2774
|
-
class
|
|
2774
|
+
class Name235(Enum):
|
|
2775
2775
|
elemental_ratio = "elemental_ratio"
|
|
2776
2776
|
|
|
2777
2777
|
|
|
@@ -2784,7 +2784,7 @@ class ElementalRatio28(BaseModel):
|
|
|
2784
2784
|
"""
|
|
2785
2785
|
|
|
2786
2786
|
|
|
2787
|
-
class
|
|
2787
|
+
class Name236(Enum):
|
|
2788
2788
|
p_norm = "p-norm"
|
|
2789
2789
|
|
|
2790
2790
|
|
|
@@ -2797,7 +2797,7 @@ class PNorm28(BaseModel):
|
|
|
2797
2797
|
value: float
|
|
2798
2798
|
|
|
2799
2799
|
|
|
2800
|
-
class
|
|
2800
|
+
class Name237(Enum):
|
|
2801
2801
|
inchi = "inchi"
|
|
2802
2802
|
|
|
2803
2803
|
|
|
@@ -2806,7 +2806,7 @@ class InChIRepresentationSchema28(BaseModel):
|
|
|
2806
2806
|
value: str
|
|
2807
2807
|
|
|
2808
2808
|
|
|
2809
|
-
class
|
|
2809
|
+
class Name238(Enum):
|
|
2810
2810
|
inchi_key = "inchi_key"
|
|
2811
2811
|
|
|
2812
2812
|
|
|
@@ -2839,14 +2839,14 @@ class DerivedPropertiesSchema28(
|
|
|
2839
2839
|
] = Field(..., discriminator="name")
|
|
2840
2840
|
|
|
2841
2841
|
|
|
2842
|
-
class
|
|
2842
|
+
class Name239(Enum):
|
|
2843
2843
|
default = "default"
|
|
2844
2844
|
atomsTooClose = "atomsTooClose"
|
|
2845
2845
|
atomsOverlap = "atomsOverlap"
|
|
2846
2846
|
|
|
2847
2847
|
|
|
2848
2848
|
class MaterialConsistencyCheckSchema28(BaseModel):
|
|
2849
|
-
name:
|
|
2849
|
+
name: Name239
|
|
2850
2850
|
"""
|
|
2851
2851
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
2852
2852
|
"""
|