FAIRmat-NFDI / nomad-simulations / 29013417205

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develop: 86%

Pull #405

github

Address review feedback on SeeKpath k-point resolution

- Initialize special_points before the model-system loop so degenerate
  inputs (empty list, no representative system, no primitive
  representation) return None instead of raising UnboundLocalError
- Pass the index of the found primitive representation to to_ase_atoms
  instead of hardcoding 0
- Extract the reciprocal-basis transformation into
  KSpaceFunctionalities._to_input_reciprocal_basis with the math
  documented in its docstring
- Rewrite the stale ASE-era high_symmetry_points quantity description
  and method docstring for the SeeKpath/HPKOT implementation
- Declare spglib in pyproject.toml (unpinned; version resolved via
  matid and seekpath constraints)
- Tests: aggregate the three SimpleNamespace integration tests into the
  parametrized SeeKpath test with exact label-set assertions; add a
  shared make_kpoint_model_system helper that also asserts the primitive
  representation index; add empty-list and non-representative cases; use
  a primitive-not-first representation list in the input-basis test; fix
  the KLinePath normalization-order fixture to use resolvable HPKOT
  labels and require all path names to resolve

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