mat3ra-esse 2025.7.29.post0__py3-none-any.whl → 2025.8.6.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/apse/file/applications/espresso/7.2/pw_x.py +6 -6
- mat3ra/esse/models/core/reusable/energy.py +2 -2
- mat3ra/esse/models/element.py +6 -6
- mat3ra/esse/models/material/__init__.py +14 -14
- mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py +549 -2319
- mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py +537 -2307
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py +206 -190
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py +56 -1826
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py +331 -311
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py +331 -311
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +72 -72
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +72 -72
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +14 -14
- mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +14 -14
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +150 -134
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +86 -74
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +84 -72
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +84 -72
- mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py +70 -70
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py +16 -16
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/{repetitions.py → three_dimensional/repetitions.py} +1 -1
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +148 -132
- mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py +14 -2
- mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +14 -14
- mat3ra/esse/models/properties_directory/derived_properties.py +11 -11
- mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +50 -50
- mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/formation_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
- mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
- mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
- {mat3ra_esse-2025.7.29.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/METADATA +1 -1
- {mat3ra_esse-2025.7.29.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/RECORD +59 -60
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.py +0 -1151
- {mat3ra_esse-2025.7.29.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/WHEEL +0 -0
- {mat3ra_esse-2025.7.29.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/licenses/LICENSE.md +0 -0
- {mat3ra_esse-2025.7.29.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/top_level.txt +0 -0
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class AtomicElementSchema(BaseModel):
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class DensitySchema(BaseModel):
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angstrom = "angstrom"
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class ScalarSchema(BaseModel):
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class Name660(Enum):
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default = "default"
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atomsTooClose = "atomsTooClose"
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class MaterialConsistencyCheckSchema(BaseModel):
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mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py
CHANGED
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class Value169(Enum):
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class AtomicElementSchema(BaseModel):
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class Name679(Enum):
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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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inchi = "inchi"
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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
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-
class
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366
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+
class Name438(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
443
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444
444
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445
|
-
class
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445
|
+
class Name439(Enum):
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446
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default = "default"
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447
447
|
atomsTooClose = "atomsTooClose"
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448
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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
457
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class MaterialConsistencyCheckSchema(BaseModel):
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458
|
-
name:
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458
|
+
name: Name439
|
|
459
459
|
"""
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460
460
|
Name of the consistency check that is performed, which is listed in an enum.
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461
461
|
"""
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