mat3ra-esse 2025.6.14.post0__py3-none-any.whl → 2025.6.30.post0__py3-none-any.whl
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- {mat3ra_esse-2025.6.14.post0.dist-info → mat3ra_esse-2025.6.30.post0.dist-info}/METADATA +1 -1
- {mat3ra_esse-2025.6.14.post0.dist-info → mat3ra_esse-2025.6.30.post0.dist-info}/RECORD +5 -118
- mat3ra/esse/models/coordinates_shape_enum.py +0 -15
- mat3ra/esse/models/core/abstract/2d_data.py +0 -17
- mat3ra/esse/models/core/abstract/2d_plot.py +0 -34
- mat3ra/esse/models/core/abstract/3d_grid.py +0 -14
- mat3ra/esse/models/core/abstract/3d_tensor.py +0 -19
- mat3ra/esse/models/core/abstract/3d_vector_basis.py +0 -15
- mat3ra/esse/models/core/abstract/_3d_tensor.py +0 -19
- mat3ra/esse/models/core/abstract/_3d_vector_basis.py +0 -15
- mat3ra/esse/models/core/abstract/point.py +0 -13
- mat3ra/esse/models/core/abstract/vector.py +0 -13
- mat3ra/esse/models/core/primitive/1d_data_series.py +0 -13
- mat3ra/esse/models/core/primitive/3d_lattice.py +0 -34
- mat3ra/esse/models/core/primitive/_3d_lattice.py +0 -34
- mat3ra/esse/models/core/reusable/accuracy_level.py +0 -27
- mat3ra/esse/models/core/reusable/atomic_strings.py +0 -24
- mat3ra/esse/models/core/reusable/coordinate_conditions/cylinder.py +0 -26
- mat3ra/esse/models/core/reusable/coordinate_conditions/plane.py +0 -24
- mat3ra/esse/models/core/reusable/coordinate_conditions/sphere.py +0 -24
- mat3ra/esse/models/core/reusable/coordinate_conditions/triangular_prism.py +0 -27
- mat3ra/esse/models/core/reusable/energy_accuracy_levels/__init__.py +0 -3
- mat3ra/esse/models/core/reusable/energy_accuracy_levels.py +0 -31
- mat3ra/esse/models/enums/__init__.py +0 -3
- mat3ra/esse/models/enums/chemical_elements.py +0 -13
- mat3ra/esse/models/material/builders/base/__init__.py +0 -3
- mat3ra/esse/models/material/builders/base/selector_parameters.py +0 -16
- mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/__init__.py +0 -3
- mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/builder_parameters.py +0 -28
- mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py +0 -151
- mat3ra/esse/models/material/reusable/__init__.py +0 -3
- mat3ra/esse/models/material/reusable/coordinate_conditions/__init__.py +0 -3
- mat3ra/esse/models/material/reusable/coordinate_conditions/base.py +0 -21
- mat3ra/esse/models/material/reusable/coordinate_conditions/box.py +0 -24
- mat3ra/esse/models/material/reusable/coordinate_conditions/cylinder.py +0 -26
- mat3ra/esse/models/material/reusable/coordinate_conditions/plane.py +0 -24
- mat3ra/esse/models/material/reusable/coordinate_conditions/sphere.py +0 -24
- mat3ra/esse/models/material/reusable/coordinate_conditions/triangular_prism.py +0 -27
- mat3ra/esse/models/material/reusable/repetitions.py +0 -25
- mat3ra/esse/models/material/reusable/slab/__init__.py +0 -3
- mat3ra/esse/models/material/reusable/slab/enums/__init__.py +0 -3
- mat3ra/esse/models/material/reusable/slab/enums/exposed_face.py +0 -13
- mat3ra/esse/models/material/reusable/slab/enums.py +0 -13
- mat3ra/esse/models/material/reusable/slab/miller_indices.py +0 -16
- mat3ra/esse/models/material/reusable/slab/number_of_layers.py +0 -16
- mat3ra/esse/models/material/reusable/slab/slab_configuration_with_termination.py +0 -589
- mat3ra/esse/models/material/reusable/slab/slab_with_termination.py +0 -593
- mat3ra/esse/models/material/reusable/slab/termination.py +0 -144
- mat3ra/esse/models/material/reusable/slab/two_slabs_stack.py +0 -618
- mat3ra/esse/models/material/reusable/slab/vacuum.py +0 -16
- mat3ra/esse/models/material/reusable/slab_configuration_with_termination.py +0 -712
- mat3ra/esse/models/material/reusable/stack/__init__.py +0 -3
- mat3ra/esse/models/material/reusable/stack/slab_configuration_with_termination.py +0 -593
- mat3ra/esse/models/material/reusable/stack/slab_in_stack.py +0 -720
- mat3ra/esse/models/material/reusable/stack/stack_of_slabs.py +0 -737
- mat3ra/esse/models/material/reusable/stack/stack_of_two_slabs.py +0 -737
- mat3ra/esse/models/material/reusable/supercell/__init__.py +0 -3
- mat3ra/esse/models/material/reusable/supercell/supercell_matrix_2d.py +0 -25
- mat3ra/esse/models/material/reusable/supercell/supercell_matrix_3d.py +0 -27
- mat3ra/esse/models/material/reusable/supercell_matrix_2d.py +0 -25
- mat3ra/esse/models/material/reusable/supercell_matrix_3d.py +0 -27
- mat3ra/esse/models/materials_category/defects/__init__.py +0 -3
- mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/__init__.py +0 -3
- mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/configuration.py +0 -672
- mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/layered/__init__.py +0 -3
- mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/layered/configuration.py +0 -549
- mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/point/__init__.py +0 -3
- mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/point/configuration.py +0 -550
- mat3ra/esse/models/materials_category/defects/configuration.py +0 -545
- mat3ra/esse/models/materials_category/defects/enums/__init__.py +0 -3
- mat3ra/esse/models/materials_category/defects/enums/point_defect_type.py +0 -13
- mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/__init__.py +0 -3
- mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/configuration.py +0 -563
- mat3ra/esse/models/materials_category/defects/two_dimensional/grain_boundary_plane/__init__.py +0 -3
- mat3ra/esse/models/materials_category/defects/two_dimensional/grain_boundary_plane/configuration.py +0 -1200
- mat3ra/esse/models/materials_category/defects/two_dimensional/island/__init__.py +0 -3
- mat3ra/esse/models/materials_category/defects/two_dimensional/island/condition_json.py +0 -28
- mat3ra/esse/models/materials_category/defects/two_dimensional/island/configuration.py +0 -564
- mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/pair/__init__.py +0 -3
- mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/pair/configuration.py +0 -1538
- mat3ra/esse/models/materials_category/defects/zero_dimensional/point/__init__.py +0 -3
- mat3ra/esse/models/materials_category/defects/zero_dimensional/point/configuration.py +0 -672
- mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/__init__.py +0 -3
- mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/configuration.py +0 -672
- mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/__init__.py +0 -3
- mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/configuration.py +0 -672
- mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/__init__.py +0 -3
- mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/configuration.py +0 -672
- mat3ra/esse/models/materials_category/multi_material/interfaces/__init__.py +0 -3
- mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py +0 -737
- mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/__init__.py +0 -3
- mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py +0 -567
- mat3ra/esse/models/methods_directory/physical/psp/file/__init__.py +0 -129
- mat3ra/esse/models/methods_directory/physical/psp/file_data_item/__init__.py +0 -111
- mat3ra/esse/models/properties_directory/structural/lattice/lattice_bravais.py +0 -74
- mat3ra/esse/models/property/base/__init__.py +0 -200
- mat3ra/esse/models/property/meta/__init__.py +0 -200
- mat3ra/esse/models/property/raw/__init__.py +0 -200
- mat3ra/esse/models/property/source/__init__.py +0 -150
- mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/__init__.py +0 -3
- mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/atoms.py +0 -41
- mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/db_entry.py +0 -55
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/__init__.py +0 -3
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/__init__.py +0 -3
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_positions.py +0 -51
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_species.py +0 -34
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell.py +0 -111
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell_parameters.py +0 -36
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/control.py +0 -169
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/electrons.py +0 -139
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/hubbard.py +0 -194
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/ions.py +0 -422
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/k_points.py +0 -73
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/system.py +0 -841
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw_x.py +0 -1990
- {mat3ra_esse-2025.6.14.post0.dist-info → mat3ra_esse-2025.6.30.post0.dist-info}/WHEEL +0 -0
- {mat3ra_esse-2025.6.14.post0.dist-info → mat3ra_esse-2025.6.30.post0.dist-info}/licenses/LICENSE.md +0 -0
- {mat3ra_esse-2025.6.14.post0.dist-info → mat3ra_esse-2025.6.30.post0.dist-info}/top_level.txt +0 -0
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# filename: material/reusable/slab/termination.json
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class ChemicalElements(Enum):
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class TerminationSchema(BaseModel):
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..., title="Chemical Elements"
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)
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"""
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Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')
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"""
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space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label")
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"""
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Space group symmetry designation for the termination
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"""
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