@mat3ra/made 2026.8.7-0 → 2026.8.18-0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/dist/js/Material.d.ts +219 -0
- package/dist/js/Material.js +457 -0
- package/dist/js/basis/basis.d.ts +14 -9
- package/dist/js/basis/basis.js +15 -13
- package/dist/js/basis/constrained_basis.d.ts +9 -7
- package/dist/js/basis/constrained_basis.js +4 -4
- package/dist/js/generated/MaterialSchemaMixin.d.ts +5 -0
- package/dist/js/generated/MaterialSchemaMixin.js +69 -0
- package/dist/js/lattice/lattice.d.ts +4 -3
- package/dist/js/lattice/lattice.js +1 -2
- package/dist/js/made.d.ts +12 -12
- package/dist/js/made.js +38 -5
- package/dist/js/parsers/espresso.d.ts +2 -3
- package/dist/js/parsers/espresso.js +0 -1
- package/dist/js/parsers/native_format_parsers.d.ts +9 -8
- package/dist/js/parsers/native_format_parsers.js +6 -6
- package/dist/js/parsers/parsers.d.ts +6 -6
- package/dist/js/parsers/poscar.d.ts +5 -4
- package/dist/js/parsers/poscar.js +3 -2
- package/dist/js/parsers/xyz.d.ts +3 -5
- package/dist/js/parsers/xyz.js +3 -4
- package/dist/js/parsers/xyz_combinatorial_basis.js +3 -1
- package/dist/js/tools/basis.d.ts +1 -1
- package/dist/js/tools/index.d.ts +7 -7
- package/dist/js/tools/material.d.ts +1 -1
- package/dist/js/tools/material.js +8 -7
- package/dist/js/tools/supercell.d.ts +4 -5
- package/dist/js/tools/supercell.js +2 -4
- package/dist/js/tools/surface.d.ts +4 -4
- package/dist/js/tools/surface.js +2 -7
- package/package.json +12 -8
- package/.babelrc +0 -10
- package/.eslintrc.json +0 -11
- package/.gitattributes +0 -1
- package/.husky/post-checkout +0 -3
- package/.husky/post-commit +0 -3
- package/.husky/post-merge +0 -3
- package/.husky/pre-commit +0 -6
- package/.husky/pre-push +0 -3
- package/.mocharc.json +0 -5
- package/.pre-commit-config.yaml +0 -26
- package/.prettierignore +0 -2
- package/.prettierrc +0 -6
- package/AGENTS.md +0 -133
- package/MANIFEST.in +0 -1
- package/data/constants.json +0 -13
- package/data/reciprocal_paths.json +0 -111
- package/dist/js/material.d.ts +0 -169
- package/dist/js/material.js +0 -362
- package/images/made/tools/tools_diagram_general.png +0 -3
- package/images/made/tools/tools_diagram_interface.png +0 -3
- package/pyproject.toml +0 -123
- package/src/__init__.py +0 -0
- package/src/js/basis/basis.ts +0 -621
- package/src/js/basis/constrained_basis.ts +0 -114
- package/src/js/basis/coordinates.ts +0 -93
- package/src/js/basis/elements.ts +0 -24
- package/src/js/basis/helpers.ts +0 -20
- package/src/js/basis/labels.ts +0 -6
- package/src/js/cell/cell.ts +0 -150
- package/src/js/cell/conventional_cell.ts +0 -86
- package/src/js/cell/primitive_cell.ts +0 -166
- package/src/js/constants/molecule.ts +0 -18
- package/src/js/constants.ts +0 -4
- package/src/js/constraints/constraints.ts +0 -45
- package/src/js/lattice/lattice.ts +0 -306
- package/src/js/lattice/lattice_types.ts +0 -134
- package/src/js/lattice/reciprocal/lattice_reciprocal.ts +0 -193
- package/src/js/lattice/reciprocal/paths.ts +0 -39
- package/src/js/lattice/reciprocal/symmetry_points.ts +0 -886
- package/src/js/lattice/unit_cell.ts +0 -66
- package/src/js/made.ts +0 -62
- package/src/js/material.ts +0 -458
- package/src/js/parsers/cif.ts +0 -25
- package/src/js/parsers/errors.ts +0 -6
- package/src/js/parsers/espresso.ts +0 -30
- package/src/js/parsers/native_format_parsers.ts +0 -51
- package/src/js/parsers/parsers.ts +0 -13
- package/src/js/parsers/poscar.ts +0 -212
- package/src/js/parsers/xyz.ts +0 -187
- package/src/js/parsers/xyz_combinatorial_basis.ts +0 -265
- package/src/js/tools/basis.ts +0 -132
- package/src/js/tools/cell.ts +0 -41
- package/src/js/tools/index.ts +0 -11
- package/src/js/tools/material.ts +0 -62
- package/src/js/tools/supercell.ts +0 -88
- package/src/js/tools/surface.ts +0 -223
- package/src/py/__init__.py +0 -0
- package/src/py/mat3ra/__init__.py +0 -1
- package/src/py/mat3ra/made/__init__.py +0 -7
- package/src/py/mat3ra/made/basis/__init__.py +0 -255
- package/src/py/mat3ra/made/basis/coordinates.py +0 -43
- package/src/py/mat3ra/made/cell/__init__.py +0 -55
- package/src/py/mat3ra/made/cell/primitive_cell.py +0 -156
- package/src/py/mat3ra/made/data_helper.py +0 -5
- package/src/py/mat3ra/made/lattice.py +0 -195
- package/src/py/mat3ra/made/material.py +0 -134
- package/src/py/mat3ra/made/metadata.py +0 -45
- package/src/py/mat3ra/made/reciprocal/__init__.py +0 -5
- package/src/py/mat3ra/made/reciprocal/lattice_reciprocal.py +0 -147
- package/src/py/mat3ra/made/reciprocal/paths.py +0 -30
- package/src/py/mat3ra/made/reciprocal/symmetry_points.py +0 -385
- package/src/py/mat3ra/made/tools/README.md +0 -173
- package/src/py/mat3ra/made/tools/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/analyze/__init__.py +0 -31
- package/src/py/mat3ra/made/tools/analyze/basis/__init__.py +0 -3
- package/src/py/mat3ra/made/tools/analyze/basis/analyzer.py +0 -50
- package/src/py/mat3ra/made/tools/analyze/build_metadata_analyzer.py +0 -32
- package/src/py/mat3ra/made/tools/analyze/build_metadata_analyzer_factory.py +0 -31
- package/src/py/mat3ra/made/tools/analyze/coordination.py +0 -56
- package/src/py/mat3ra/made/tools/analyze/crystal_site/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/analyze/crystal_site/adatom_crystal_site_material_analyzer.py +0 -35
- package/src/py/mat3ra/made/tools/analyze/crystal_site/adatom_material_analyzer.py +0 -49
- package/src/py/mat3ra/made/tools/analyze/crystal_site/crystal_site_analyzer.py +0 -65
- package/src/py/mat3ra/made/tools/analyze/crystal_site/voronoi_crystal_site_analyzer.py +0 -47
- package/src/py/mat3ra/made/tools/analyze/enums.py +0 -33
- package/src/py/mat3ra/made/tools/analyze/fingerprint/__init__.py +0 -4
- package/src/py/mat3ra/made/tools/analyze/fingerprint/layers/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/analyze/fingerprint/layers/layered_fingerprint_along_axis.py +0 -83
- package/src/py/mat3ra/made/tools/analyze/fingerprint/layers/unique_element_string_per_layer.py +0 -9
- package/src/py/mat3ra/made/tools/analyze/interface/__init__.py +0 -20
- package/src/py/mat3ra/made/tools/analyze/interface/commensurate.py +0 -156
- package/src/py/mat3ra/made/tools/analyze/interface/enums.py +0 -60
- package/src/py/mat3ra/made/tools/analyze/interface/grain_boundary.py +0 -80
- package/src/py/mat3ra/made/tools/analyze/interface/simple.py +0 -251
- package/src/py/mat3ra/made/tools/analyze/interface/twisted_nanoribbons.py +0 -91
- package/src/py/mat3ra/made/tools/analyze/interface/utils/__init__.py +0 -77
- package/src/py/mat3ra/made/tools/analyze/interface/utils/holders.py +0 -14
- package/src/py/mat3ra/made/tools/analyze/interface/utils/vector.py +0 -56
- package/src/py/mat3ra/made/tools/analyze/interface/zsl.py +0 -259
- package/src/py/mat3ra/made/tools/analyze/interface_material.py +0 -45
- package/src/py/mat3ra/made/tools/analyze/lattice/__init__.py +0 -2
- package/src/py/mat3ra/made/tools/analyze/lattice/analyzer.py +0 -126
- package/src/py/mat3ra/made/tools/analyze/lattice/helpers.py +0 -31
- package/src/py/mat3ra/made/tools/analyze/lattice_lines.py +0 -30
- package/src/py/mat3ra/made/tools/analyze/lattice_planes.py +0 -192
- package/src/py/mat3ra/made/tools/analyze/lattice_swap_analyzer.py +0 -105
- package/src/py/mat3ra/made/tools/analyze/material.py +0 -276
- package/src/py/mat3ra/made/tools/analyze/other.py +0 -434
- package/src/py/mat3ra/made/tools/analyze/rdf.py +0 -74
- package/src/py/mat3ra/made/tools/analyze/slab.py +0 -76
- package/src/py/mat3ra/made/tools/analyze/solid_solution_analyzer.py +0 -171
- package/src/py/mat3ra/made/tools/analyze/terrace.py +0 -105
- package/src/py/mat3ra/made/tools/analyze/utils.py +0 -162
- package/src/py/mat3ra/made/tools/bond_directions/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/bond_directions/bond_directions.py +0 -150
- package/src/py/mat3ra/made/tools/bond_directions/bond_directions_for_element_list.py +0 -7
- package/src/py/mat3ra/made/tools/bond_directions/bond_directions_templates_enum.py +0 -8
- package/src/py/mat3ra/made/tools/bond_directions/bond_directions_templates_for_element.py +0 -16
- package/src/py/mat3ra/made/tools/build/__init__.py +0 -25
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/heterostructure/__init__.py +0 -7
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/heterostructure/helpers.py +0 -59
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/heterostructure/types.py +0 -26
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/heterostructure/utils.py +0 -139
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/__init__.py +0 -47
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/base/__init__.py +0 -11
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/base/build_parameters.py +0 -5
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/base/builder.py +0 -164
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/base/configuration.py +0 -48
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/base/helpers.py +0 -134
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/commensurate/__init__.py +0 -6
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/commensurate/helpers.py +0 -157
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/enums.py +0 -7
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/twisted/__init__.py +0 -7
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/twisted/configuration.py +0 -13
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/twisted/helpers.py +0 -70
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/utils.py +0 -87
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/zsl/__init__.py +0 -6
- package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/zsl/helpers.py +0 -129
- package/src/py/mat3ra/made/tools/build/defective_structures/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/build/defective_structures/one_dimensional/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/build/defective_structures/one_dimensional/grain_boundary_linear/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/build/defective_structures/one_dimensional/grain_boundary_linear/build_parameters.py +0 -12
- package/src/py/mat3ra/made/tools/build/defective_structures/one_dimensional/grain_boundary_linear/builder.py +0 -17
- package/src/py/mat3ra/made/tools/build/defective_structures/one_dimensional/grain_boundary_linear/configuration.py +0 -40
- package/src/py/mat3ra/made/tools/build/defective_structures/one_dimensional/grain_boundary_linear/helpers.py +0 -82
- package/src/py/mat3ra/made/tools/build/defective_structures/three_dimensional/__init__.py +0 -1
- package/src/py/mat3ra/made/tools/build/defective_structures/three_dimensional/solid_solution/__init__.py +0 -9
- package/src/py/mat3ra/made/tools/build/defective_structures/three_dimensional/solid_solution/builder.py +0 -37
- package/src/py/mat3ra/made/tools/build/defective_structures/three_dimensional/solid_solution/configuration.py +0 -30
- package/src/py/mat3ra/made/tools/build/defective_structures/three_dimensional/solid_solution/enums.py +0 -8
- package/src/py/mat3ra/made/tools/build/defective_structures/three_dimensional/solid_solution/helpers.py +0 -76
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/adatom/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/adatom/builder.py +0 -11
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/adatom/configuration.py +0 -18
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/adatom/helpers.py +0 -137
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/adatom/types.py +0 -22
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/grain_boundary_planar/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/grain_boundary_planar/builder.py +0 -28
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/grain_boundary_planar/configuration.py +0 -55
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/grain_boundary_planar/helpers.py +0 -75
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/island/builder.py +0 -15
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/island/configuration.py +0 -16
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/island/helpers.py +0 -116
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/terrace/build_parameters.py +0 -10
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/terrace/builder.py +0 -30
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/terrace/configuration.py +0 -11
- package/src/py/mat3ra/made/tools/build/defective_structures/two_dimensional/terrace/helpers.py +0 -78
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/pair_defect/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/pair_defect/builder.py +0 -31
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/pair_defect/configuration.py +0 -45
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/pair_defect/helpers.py +0 -80
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/__init__.py +0 -40
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/atom_placement_method_enum.py +0 -14
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/base/__init__.py +0 -7
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/base/builder.py +0 -42
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/base/configuration.py +0 -27
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/complex_defect_type_enum.py +0 -5
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/factories.py +0 -69
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/helpers.py +0 -92
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/interstitial/__init__.py +0 -7
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/interstitial/builder.py +0 -8
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/interstitial/configuration.py +0 -29
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/interstitial/helpers.py +0 -48
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/interstitial/interstitial_placement_method_enum.py +0 -8
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/point_defect_type_enum.py +0 -8
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/substitutional/__init__.py +0 -7
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/substitutional/builder.py +0 -6
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/substitutional/configuration.py +0 -41
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/substitutional/helpers.py +0 -43
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/substitutional/substitution_placement_method_enum.py +0 -7
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/types.py +0 -24
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/vacancy/__init__.py +0 -7
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/vacancy/builder.py +0 -19
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/vacancy/configuration.py +0 -27
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/vacancy/helpers.py +0 -42
- package/src/py/mat3ra/made/tools/build/defective_structures/zero_dimensional/point_defect/vacancy/vacancy_placement_method_enum.py +0 -7
- package/src/py/mat3ra/made/tools/build/pristine_structures/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/build/pristine_structures/three_dimensional/ideal_crystal/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/build/pristine_structures/three_dimensional/ideal_crystal/builder.py +0 -80
- package/src/py/mat3ra/made/tools/build/pristine_structures/three_dimensional/ideal_crystal/configurations.py +0 -22
- package/src/py/mat3ra/made/tools/build/pristine_structures/three_dimensional/ideal_crystal/helpers.py +0 -40
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanoribbon/__init__.py +0 -29
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanoribbon/build_parameters.py +0 -5
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanoribbon/builders.py +0 -56
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanoribbon/configuration.py +0 -33
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanoribbon/helpers.py +0 -76
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanotape/__init__.py +0 -11
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanotape/build_parameters.py +0 -9
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanotape/builders.py +0 -83
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanotape/configuration.py +0 -35
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/nanotape/helpers.py +0 -62
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/slab/__init__.py +0 -9
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/slab/build_parameters.py +0 -8
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/slab/builder.py +0 -42
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/slab/configuration.py +0 -99
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/slab/helpers.py +0 -95
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/slab/termination_utils.py +0 -14
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/slab/utils.py +0 -61
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/slab_strained_supercell/builder.py +0 -22
- package/src/py/mat3ra/made/tools/build/pristine_structures/two_dimensional/slab_strained_supercell/configuration.py +0 -17
- package/src/py/mat3ra/made/tools/build/pristine_structures/zero_dimensional/__init__.py +0 -0
- package/src/py/mat3ra/made/tools/build/pristine_structures/zero_dimensional/nanoparticle/__init__.py +0 -19
- package/src/py/mat3ra/made/tools/build/pristine_structures/zero_dimensional/nanoparticle/analyzer.py +0 -86
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/**
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* Default k-point paths according to:
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* [AFLOW](https://arxiv.org/abs/1004.2974) methodology.
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* Paths are split in parts for clarity.
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*
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* Raw segment data is stored in data/reciprocal_paths.json (shared with Python).
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*/
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import points from "../../data/reciprocal_paths.json";
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interface KPointStep {
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point: string;
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steps: number;
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}
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interface PathsType {
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[key: string]: KPointStep[];
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}
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// Export a processed version of the paths
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export const paths: PathsType = (() => {
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const result: PathsType = {};
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Object.entries(points).forEach(([key, pathSegments]) => {
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// Flatten arrays of path segments into a single array
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const flattenedPath: string[] = pathSegments.reduce(
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(acc, segment) => [...acc, ...segment],
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[] as string[],
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);
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// Convert to KPointStep array
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// TODO: calculate number of steps based on distance in k-space
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result[key] = flattenedPath.map((point) => ({
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point,
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steps: 10,
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}));
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});
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return result;
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})();
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