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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class Name446(Enum):
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class Name447(Enum):
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inchi_key = "inchi_key"
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"""
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class Name448(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: Name448
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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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class Units277(Enum):
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angstrom = "angstrom"
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class ScalarSchema(BaseModel):
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class Name625(Enum):
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symmetry = "symmetry"
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name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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class Name626(Enum):
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elemental_ratio = "elemental_ratio"
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class Name627(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 Name628(Enum):
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inchi = "inchi"
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value: str
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class Name629(Enum):
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inchi_key = "inchi_key"
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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 Name630(Enum):
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default = "default"
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atomsTooClose = "atomsTooClose"
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448
|
atomsOverlap = "atomsOverlap"
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@@ -455,7 +455,7 @@ class Severity(Enum):
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455
455
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456
456
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457
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class MaterialConsistencyCheckSchema(BaseModel):
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-
name:
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+
name: Name630
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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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"""
|
mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py
CHANGED
|
@@ -285,30 +285,30 @@ class VolumeSchema(BaseModel):
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value: float
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class Name778(Enum):
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density = "density"
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class Units338(Enum):
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g_cm_3 = "g/cm^3"
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class DensitySchema(BaseModel):
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name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
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units: Optional[
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units: Optional[Units338] = None
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value: float
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class
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class Units339(Enum):
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303
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angstrom = "angstrom"
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304
304
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305
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306
306
|
class ScalarSchema(BaseModel):
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|
-
units: Optional[
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|
+
units: Optional[Units339] = None
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value: float
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-
class
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+
class Name779(Enum):
|
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|
symmetry = "symmetry"
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@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
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328
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name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
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-
class
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|
+
class Name780(Enum):
|
|
332
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|
elemental_ratio = "elemental_ratio"
|
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333
333
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334
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@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
|
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341
341
|
"""
|
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342
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343
343
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-
class
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|
+
class Name781(Enum):
|
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345
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|
p_norm = "p-norm"
|
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@@ -354,7 +354,7 @@ class PNorm(BaseModel):
|
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354
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|
value: float
|
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355
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-
class
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+
class Name782(Enum):
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|
inchi = "inchi"
|
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359
359
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360
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@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
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|
value: str
|
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364
364
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365
|
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366
|
-
class
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366
|
+
class Name783(Enum):
|
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367
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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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442
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|
"""
|
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443
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444
444
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-
class
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|
+
class Name784(Enum):
|
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446
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|
default = "default"
|
|
447
447
|
atomsTooClose = "atomsTooClose"
|
|
448
448
|
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):
|
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458
|
-
name:
|
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458
|
+
name: Name784
|
|
459
459
|
"""
|
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460
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|
Name of the consistency check that is performed, which is listed in an enum.
|
|
461
461
|
"""
|
|
@@ -285,7 +285,7 @@ class VolumeSchema(BaseModel):
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value: float
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|
+
class Name402(Enum):
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|
density = "density"
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@@ -308,7 +308,7 @@ class ScalarSchema(BaseModel):
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|
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|
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class
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|
+
class Name403(Enum):
|
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|
symmetry = "symmetry"
|
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313
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|
@@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel):
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328
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|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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329
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|
-
class
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|
+
class Name404(Enum):
|
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|
elemental_ratio = "elemental_ratio"
|
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333
333
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@@ -341,7 +341,7 @@ class ElementalRatio(BaseModel):
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|
"""
|
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342
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|
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|
|
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|
-
class
|
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|
+
class Name405(Enum):
|
|
345
345
|
p_norm = "p-norm"
|
|
346
346
|
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347
347
|
|
|
@@ -354,7 +354,7 @@ class PNorm(BaseModel):
|
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354
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|
value: float
|
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355
355
|
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356
356
|
|
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357
|
-
class
|
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357
|
+
class Name406(Enum):
|
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358
|
inchi = "inchi"
|
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359
359
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360
360
|
|
|
@@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
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363
363
|
value: str
|
|
364
364
|
|
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365
365
|
|
|
366
|
-
class
|
|
366
|
+
class Name407(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 Name408(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: Name408
|
|
459
459
|
"""
|
|
460
460
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
461
461
|
"""
|
|
@@ -291,30 +291,30 @@ class VolumeSchema(BaseModel):
|
|
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291
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|
value: float
|
|
292
292
|
|
|
293
293
|
|
|
294
|
-
class
|
|
294
|
+
class Name767(Enum):
|
|
295
295
|
density = "density"
|
|
296
296
|
|
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297
297
|
|
|
298
|
-
class
|
|
298
|
+
class Units331(Enum):
|
|
299
299
|
g_cm_3 = "g/cm^3"
|
|
300
300
|
|
|
301
301
|
|
|
302
302
|
class DensitySchema(BaseModel):
|
|
303
303
|
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
304
|
-
units: Optional[
|
|
304
|
+
units: Optional[Units331] = None
|
|
305
305
|
value: float
|
|
306
306
|
|
|
307
307
|
|
|
308
|
-
class
|
|
308
|
+
class Units332(Enum):
|
|
309
309
|
angstrom = "angstrom"
|
|
310
310
|
|
|
311
311
|
|
|
312
312
|
class ScalarSchema(BaseModel):
|
|
313
|
-
units: Optional[
|
|
313
|
+
units: Optional[Units332] = None
|
|
314
314
|
value: float
|
|
315
315
|
|
|
316
316
|
|
|
317
|
-
class
|
|
317
|
+
class Name768(Enum):
|
|
318
318
|
symmetry = "symmetry"
|
|
319
319
|
|
|
320
320
|
|
|
@@ -334,7 +334,7 @@ class SymmetrySchema(BaseModel):
|
|
|
334
334
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
335
335
|
|
|
336
336
|
|
|
337
|
-
class
|
|
337
|
+
class Name769(Enum):
|
|
338
338
|
elemental_ratio = "elemental_ratio"
|
|
339
339
|
|
|
340
340
|
|
|
@@ -347,7 +347,7 @@ class ElementalRatio(BaseModel):
|
|
|
347
347
|
"""
|
|
348
348
|
|
|
349
349
|
|
|
350
|
-
class
|
|
350
|
+
class Name770(Enum):
|
|
351
351
|
p_norm = "p-norm"
|
|
352
352
|
|
|
353
353
|
|
|
@@ -360,7 +360,7 @@ class PNorm(BaseModel):
|
|
|
360
360
|
value: float
|
|
361
361
|
|
|
362
362
|
|
|
363
|
-
class
|
|
363
|
+
class Name771(Enum):
|
|
364
364
|
inchi = "inchi"
|
|
365
365
|
|
|
366
366
|
|
|
@@ -369,7 +369,7 @@ class InChIRepresentationSchema(BaseModel):
|
|
|
369
369
|
value: str
|
|
370
370
|
|
|
371
371
|
|
|
372
|
-
class
|
|
372
|
+
class Name772(Enum):
|
|
373
373
|
inchi_key = "inchi_key"
|
|
374
374
|
|
|
375
375
|
|
|
@@ -448,7 +448,7 @@ class FileSourceSchema(BaseModel):
|
|
|
448
448
|
"""
|
|
449
449
|
|
|
450
450
|
|
|
451
|
-
class
|
|
451
|
+
class Name773(Enum):
|
|
452
452
|
default = "default"
|
|
453
453
|
atomsTooClose = "atomsTooClose"
|
|
454
454
|
atomsOverlap = "atomsOverlap"
|
|
@@ -461,7 +461,7 @@ class Severity(Enum):
|
|
|
461
461
|
|
|
462
462
|
|
|
463
463
|
class MaterialConsistencyCheckSchema(BaseModel):
|
|
464
|
-
name:
|
|
464
|
+
name: Name773
|
|
465
465
|
"""
|
|
466
466
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
467
467
|
"""
|
|
@@ -285,7 +285,7 @@ class VolumeSchema(BaseModel):
|
|
|
285
285
|
value: float
|
|
286
286
|
|
|
287
287
|
|
|
288
|
-
class
|
|
288
|
+
class Name418(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 Name419(Enum):
|
|
312
312
|
symmetry = "symmetry"
|
|
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class Name420(Enum):
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elemental_ratio = "elemental_ratio"
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class Name421(Enum):
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p_norm = "p-norm"
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class Name422(Enum):
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inchi = "inchi"
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class Name423(Enum):
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inchi_key = "inchi_key"
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class Name424(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: Name424
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Name of the consistency check that is performed, which is listed in an enum.
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class Name426(Enum):
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density = "density"
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class Name427(Enum):
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symmetry = "symmetry"
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name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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class Name428(Enum):
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class Name429(Enum):
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class Name430(Enum):
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class Name431(Enum):
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class Name432(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: Name432
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"""
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"""
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