Fill test coverage gaps and fix polyhedra_from_atom_indices bug#16
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Fill test coverage gaps and fix polyhedra_from_atom_indices bug#16
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Add 42 behavioural tests across all major modules, covering previously untested methods and edge cases: - utils: prune_neighbour_list, lattice_mc_string - orientation_parameters: projection_xyz, oct_rotational_order_parameter - CoordinationPolyhedron: label/set_label, equal_vertices, __eq__, best_fit_geometry, volume, edge_graph, faces, minimum_image_vertex_coordinates, intersection, neighbours - PolyhedraRecipe: polyhedra_from_nearest_neighbours, polyhedra_from_closest_centre, polyhedra_from_atom_indices, end-to-end find_polyhedra for nearest neighbours and closest centre - Configuration: polyhedra_by_label with list, face_sharing_neighbour_list, to_lattice_mc - Trajectory: from_structures, __add__ New tests prefer real pymatgen objects over mocks where practical. Fix variable shadowing bug in polyhedra_from_atom_indices where the loop variable overwrote the vertex_atoms parameter, causing only the first polyhedron to receive correct vertices (see #15).
…e_cutoff Address code review feedback on PR #16: - Test callable, list[int], and invalid-type branches of generator_from_atom_argument - Add behavioural test for polyhedra_from_distance_cutoff with real atoms verifying cutoff filtering - Add regression docstring on test_correct_assignment_from_explicit_indices linking to issue #15
Patch release for the polyhedra_from_atom_indices bugfix (#15).
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Summary
polyhedra_from_atom_indiceswhere the loop variable overwrote thevertex_atomsparameter, causing only the first polyhedron to receive correct vertices (fixes Bug: polyhedra_from_atom_indices shadows vertex_atoms parameter in loop #15)