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3.2.1

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@github-actions github-actions released this 10 Feb 17:21
93c8b99
  • Add per_site, per_charge and return_annealing_values options to FermiSolver methods, for more flexible output formatting.
  • Add fixed_elements option to optimise() and scan_chemical_potential_grid()
  • Add plot_chempot_heatmap method to DefectThermodynamics, for convenience.
  • Add include_unique_wyckoffs option to get_interstitial_sites (see #140)
  • Avoid interstitial duplication in mixed-valence systems.
  • Fixes and extensions for py-sc-fermi FermiSolver backend: degeneracy handling, delta_gap handling, and multiplicity scaling with non-primitive DOS cells.
  • Numerical stability improvements: extend brentq Fermi level search limits, cap defect concentration bounds, and custom ConvexHull code for chemical potential spaces.
  • Handle magnetization parsing for cases with N_spin_down > N_spin_up.
  • Update symmetry_preference to relative symm_pref_dist_factor for more consistent behaviour across systems.
  • Update interstitial clustering method to centroid to avoid over-daisy-chaining.
  • Default to most common elemental oxidation states when guessing fails (following SnB approach).
  • Smart n_points estimation for ChemicalPotentialGrid.get_grid().
  • Update spglib error handling for compatibility with >=2.7.
  • Make pydefect a softer dependency, minimising imports.
  • Modularise DefectsGenerator internals for future extensibility (i.e. complexes...).
  • DefectsParser refactoring and cleanup.
  • Various robustness, efficiency and docs updates.