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
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density = "density"
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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[Units254] = None
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class Units255(Enum):
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angstrom = "angstrom"
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class ScalarSchema(BaseModel):
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symmetry = "symmetry"
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name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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@@ -1008,7 +1008,7 @@ class InChIRepresentationSchema62(BaseModel):
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value: str
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-
class
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+
class Name585(Enum):
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inchi_key = "inchi_key"
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@@ -1041,14 +1041,14 @@ class DerivedPropertiesSchema62(
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] = Field(..., discriminator="name")
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-
class
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+
class Name586(Enum):
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default = "default"
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atomsTooClose = "atomsTooClose"
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atomsOverlap = "atomsOverlap"
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class MaterialConsistencyCheckSchema61(BaseModel):
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name:
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+
name: Name586
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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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@@ -1327,7 +1327,7 @@ class LatticeVectorsSchema62(BaseModel):
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units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
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-
class
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+
class LatticeUnitsSchema62(BaseModel):
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length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
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angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
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@@ -1359,50 +1359,50 @@ class LatticeSchema62(BaseModel):
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"""
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vectors: Optional[LatticeVectorsSchema62] = Field(None, title="lattice vectors schema")
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type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
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-
units: Optional[
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-
default_factory=lambda:
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+
units: Optional[LatticeUnitsSchema62] = Field(
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+
default_factory=lambda: LatticeUnitsSchema62.model_validate({"length": "angstrom", "angle": "degree"}),
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title="Lattice units schema",
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)
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-
class
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+
class Name587(Enum):
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volume = "volume"
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-
class
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+
class Units259(Enum):
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angstrom_3 = "angstrom^3"
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class VolumeSchema62(BaseModel):
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name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
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-
units: Optional[
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+
units: Optional[Units259] = None
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value: float
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-
class
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+
class Name588(Enum):
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density = "density"
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-
class
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+
class Units260(Enum):
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g_cm_3 = "g/cm^3"
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class DensitySchema63(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[Units260] = None
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value: float
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-
class
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+
class Units261(Enum):
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angstrom = "angstrom"
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|
-
class
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|
-
units: Optional[
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|
+
class ScalarSchema77(BaseModel):
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|
+
units: Optional[Units261] = None
|
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value: float
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1403
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1404
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|
-
class
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|
+
class Name589(Enum):
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1406
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|
symmetry = "symmetry"
|
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1407
1407
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1408
1408
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@@ -1415,14 +1415,14 @@ class SymmetrySchema62(BaseModel):
|
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1415
1415
|
"""
|
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1416
1416
|
space group symbol in Hermann–Mauguin notation
|
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1417
1417
|
"""
|
|
1418
|
-
tolerance: Optional[
|
|
1418
|
+
tolerance: Optional[ScalarSchema77] = Field(None, title="scalar schema")
|
|
1419
1419
|
"""
|
|
1420
1420
|
tolerance used for symmetry calculation
|
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1421
1421
|
"""
|
|
1422
1422
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
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1423
1423
|
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1424
1424
|
|
|
1425
|
-
class
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1425
|
+
class Name590(Enum):
|
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1426
1426
|
elemental_ratio = "elemental_ratio"
|
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1427
1427
|
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1428
1428
|
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|
@@ -1435,7 +1435,7 @@ class ElementalRatio63(BaseModel):
|
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1435
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|
"""
|
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1436
1436
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1437
1437
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|
1438
|
-
class
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1438
|
+
class Name591(Enum):
|
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1439
1439
|
p_norm = "p-norm"
|
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1440
1440
|
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1441
1441
|
|
|
@@ -1448,7 +1448,7 @@ class PNorm62(BaseModel):
|
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1448
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|
value: float
|
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1449
1449
|
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1450
1450
|
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|
1451
|
-
class
|
|
1451
|
+
class Name592(Enum):
|
|
1452
1452
|
inchi = "inchi"
|
|
1453
1453
|
|
|
1454
1454
|
|
|
@@ -1457,7 +1457,7 @@ class InChIRepresentationSchema63(BaseModel):
|
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1457
1457
|
value: str
|
|
1458
1458
|
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1459
1459
|
|
|
1460
|
-
class
|
|
1460
|
+
class Name593(Enum):
|
|
1461
1461
|
inchi_key = "inchi_key"
|
|
1462
1462
|
|
|
1463
1463
|
|
|
@@ -1490,14 +1490,14 @@ class DerivedPropertiesSchema63(
|
|
|
1490
1490
|
] = Field(..., discriminator="name")
|
|
1491
1491
|
|
|
1492
1492
|
|
|
1493
|
-
class
|
|
1493
|
+
class Name594(Enum):
|
|
1494
1494
|
default = "default"
|
|
1495
1495
|
atomsTooClose = "atomsTooClose"
|
|
1496
1496
|
atomsOverlap = "atomsOverlap"
|
|
1497
1497
|
|
|
1498
1498
|
|
|
1499
1499
|
class MaterialConsistencyCheckSchema62(BaseModel):
|
|
1500
|
-
name:
|
|
1500
|
+
name: Name594
|
|
1501
1501
|
"""
|
|
1502
1502
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
1503
1503
|
"""
|
|
@@ -432,30 +432,30 @@ class VolumeSchema(BaseModel):
|
|
|
432
432
|
value: float
|
|
433
433
|
|
|
434
434
|
|
|
435
|
-
class
|
|
435
|
+
class Name596(Enum):
|
|
436
436
|
density = "density"
|
|
437
437
|
|
|
438
438
|
|
|
439
|
-
class
|
|
439
|
+
class Units263(Enum):
|
|
440
440
|
g_cm_3 = "g/cm^3"
|
|
441
441
|
|
|
442
442
|
|
|
443
443
|
class DensitySchema(BaseModel):
|
|
444
444
|
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
445
|
-
units: Optional[
|
|
445
|
+
units: Optional[Units263] = None
|
|
446
446
|
value: float
|
|
447
447
|
|
|
448
448
|
|
|
449
|
-
class
|
|
449
|
+
class Units264(Enum):
|
|
450
450
|
angstrom = "angstrom"
|
|
451
451
|
|
|
452
452
|
|
|
453
453
|
class ScalarSchema(BaseModel):
|
|
454
|
-
units: Optional[
|
|
454
|
+
units: Optional[Units264] = None
|
|
455
455
|
value: float
|
|
456
456
|
|
|
457
457
|
|
|
458
|
-
class
|
|
458
|
+
class Name597(Enum):
|
|
459
459
|
symmetry = "symmetry"
|
|
460
460
|
|
|
461
461
|
|
|
@@ -475,7 +475,7 @@ class SymmetrySchema(BaseModel):
|
|
|
475
475
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
476
476
|
|
|
477
477
|
|
|
478
|
-
class
|
|
478
|
+
class Name598(Enum):
|
|
479
479
|
elemental_ratio = "elemental_ratio"
|
|
480
480
|
|
|
481
481
|
|
|
@@ -488,7 +488,7 @@ class ElementalRatio(BaseModel):
|
|
|
488
488
|
"""
|
|
489
489
|
|
|
490
490
|
|
|
491
|
-
class
|
|
491
|
+
class Name599(Enum):
|
|
492
492
|
p_norm = "p-norm"
|
|
493
493
|
|
|
494
494
|
|
|
@@ -501,7 +501,7 @@ class PNorm(BaseModel):
|
|
|
501
501
|
value: float
|
|
502
502
|
|
|
503
503
|
|
|
504
|
-
class
|
|
504
|
+
class Name600(Enum):
|
|
505
505
|
inchi = "inchi"
|
|
506
506
|
|
|
507
507
|
|
|
@@ -510,7 +510,7 @@ class InChIRepresentationSchema(BaseModel):
|
|
|
510
510
|
value: str
|
|
511
511
|
|
|
512
512
|
|
|
513
|
-
class
|
|
513
|
+
class Name601(Enum):
|
|
514
514
|
inchi_key = "inchi_key"
|
|
515
515
|
|
|
516
516
|
|
|
@@ -589,7 +589,7 @@ class FileSourceSchema(BaseModel):
|
|
|
589
589
|
"""
|
|
590
590
|
|
|
591
591
|
|
|
592
|
-
class
|
|
592
|
+
class Name602(Enum):
|
|
593
593
|
default = "default"
|
|
594
594
|
atomsTooClose = "atomsTooClose"
|
|
595
595
|
atomsOverlap = "atomsOverlap"
|
|
@@ -602,7 +602,7 @@ class Severity(Enum):
|
|
|
602
602
|
|
|
603
603
|
|
|
604
604
|
class MaterialConsistencyCheckSchema(BaseModel):
|
|
605
|
-
name:
|
|
605
|
+
name: Name602
|
|
606
606
|
"""
|
|
607
607
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
608
608
|
"""
|
|
@@ -878,7 +878,7 @@ class LatticeVectorsSchema64(BaseModel):
|
|
|
878
878
|
units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
|
|
879
879
|
|
|
880
880
|
|
|
881
|
-
class
|
|
881
|
+
class LatticeUnitsSchema64(BaseModel):
|
|
882
882
|
length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
|
|
883
883
|
angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
|
|
884
884
|
|
|
@@ -910,50 +910,50 @@ class LatticeSchema64(BaseModel):
|
|
|
910
910
|
"""
|
|
911
911
|
vectors: Optional[LatticeVectorsSchema64] = Field(None, title="lattice vectors schema")
|
|
912
912
|
type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
|
|
913
|
-
units: Optional[
|
|
914
|
-
default_factory=lambda:
|
|
913
|
+
units: Optional[LatticeUnitsSchema64] = Field(
|
|
914
|
+
default_factory=lambda: LatticeUnitsSchema64.model_validate({"length": "angstrom", "angle": "degree"}),
|
|
915
915
|
title="Lattice units schema",
|
|
916
916
|
)
|
|
917
917
|
|
|
918
918
|
|
|
919
|
-
class
|
|
919
|
+
class Name603(Enum):
|
|
920
920
|
volume = "volume"
|
|
921
921
|
|
|
922
922
|
|
|
923
|
-
class
|
|
923
|
+
class Units265(Enum):
|
|
924
924
|
angstrom_3 = "angstrom^3"
|
|
925
925
|
|
|
926
926
|
|
|
927
927
|
class VolumeSchema64(BaseModel):
|
|
928
928
|
name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
|
|
929
|
-
units: Optional[
|
|
929
|
+
units: Optional[Units265] = None
|
|
930
930
|
value: float
|
|
931
931
|
|
|
932
932
|
|
|
933
|
-
class
|
|
933
|
+
class Name604(Enum):
|
|
934
934
|
density = "density"
|
|
935
935
|
|
|
936
936
|
|
|
937
|
-
class
|
|
937
|
+
class Units266(Enum):
|
|
938
938
|
g_cm_3 = "g/cm^3"
|
|
939
939
|
|
|
940
940
|
|
|
941
941
|
class DensitySchema65(BaseModel):
|
|
942
942
|
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
943
|
-
units: Optional[
|
|
943
|
+
units: Optional[Units266] = None
|
|
944
944
|
value: float
|
|
945
945
|
|
|
946
946
|
|
|
947
|
-
class
|
|
947
|
+
class Units267(Enum):
|
|
948
948
|
angstrom = "angstrom"
|
|
949
949
|
|
|
950
950
|
|
|
951
|
-
class
|
|
952
|
-
units: Optional[
|
|
951
|
+
class ScalarSchema79(BaseModel):
|
|
952
|
+
units: Optional[Units267] = None
|
|
953
953
|
value: float
|
|
954
954
|
|
|
955
955
|
|
|
956
|
-
class
|
|
956
|
+
class Name605(Enum):
|
|
957
957
|
symmetry = "symmetry"
|
|
958
958
|
|
|
959
959
|
|
|
@@ -966,14 +966,14 @@ class SymmetrySchema64(BaseModel):
|
|
|
966
966
|
"""
|
|
967
967
|
space group symbol in Hermann–Mauguin notation
|
|
968
968
|
"""
|
|
969
|
-
tolerance: Optional[
|
|
969
|
+
tolerance: Optional[ScalarSchema79] = Field(None, title="scalar schema")
|
|
970
970
|
"""
|
|
971
971
|
tolerance used for symmetry calculation
|
|
972
972
|
"""
|
|
973
973
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
974
974
|
|
|
975
975
|
|
|
976
|
-
class
|
|
976
|
+
class Name606(Enum):
|
|
977
977
|
elemental_ratio = "elemental_ratio"
|
|
978
978
|
|
|
979
979
|
|
|
@@ -986,7 +986,7 @@ class ElementalRatio65(BaseModel):
|
|
|
986
986
|
"""
|
|
987
987
|
|
|
988
988
|
|
|
989
|
-
class
|
|
989
|
+
class Name607(Enum):
|
|
990
990
|
p_norm = "p-norm"
|
|
991
991
|
|
|
992
992
|
|
|
@@ -999,7 +999,7 @@ class PNorm64(BaseModel):
|
|
|
999
999
|
value: float
|
|
1000
1000
|
|
|
1001
1001
|
|
|
1002
|
-
class
|
|
1002
|
+
class Name608(Enum):
|
|
1003
1003
|
inchi = "inchi"
|
|
1004
1004
|
|
|
1005
1005
|
|
|
@@ -1008,7 +1008,7 @@ class InChIRepresentationSchema65(BaseModel):
|
|
|
1008
1008
|
value: str
|
|
1009
1009
|
|
|
1010
1010
|
|
|
1011
|
-
class
|
|
1011
|
+
class Name609(Enum):
|
|
1012
1012
|
inchi_key = "inchi_key"
|
|
1013
1013
|
|
|
1014
1014
|
|
|
@@ -1041,14 +1041,14 @@ class DerivedPropertiesSchema65(
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|
|
1041
1041
|
] = Field(..., discriminator="name")
|
|
1042
1042
|
|
|
1043
1043
|
|
|
1044
|
-
class
|
|
1044
|
+
class Name610(Enum):
|
|
1045
1045
|
default = "default"
|
|
1046
1046
|
atomsTooClose = "atomsTooClose"
|
|
1047
1047
|
atomsOverlap = "atomsOverlap"
|
|
1048
1048
|
|
|
1049
1049
|
|
|
1050
1050
|
class MaterialConsistencyCheckSchema64(BaseModel):
|
|
1051
|
-
name:
|
|
1051
|
+
name: Name610
|
|
1052
1052
|
"""
|
|
1053
1053
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
1054
1054
|
"""
|