[dependabot]

Bumps phonopy from 4.8.6 to 4.10.0.

Changelog

Sourced from phonopy's changelog.

Nov-06-2026: Version 4.10.0

• Bug fix: phonopy.load and Phonopy.symmetrize_force_constants(use_symfc_projector=True) symmetrize force constants by the symfc projector. Symfc searched the space group by itself from the atomic positions and numbers, with its tolerance of 1e-5. The projector now imposes the symmetry operations of Phonopy.symmetry, and symfc uses symprec of phonopy as its tolerance.
• With magnetic moments, the symfc projector imposed the space group of the crystal structure, where the magnetic moments were ignored. It now imposes the rotations and translations of the magnetic space group, where time reversal is ignored. The force constants change when the magnetic space group does not contain every operation of the space group, with or without time reversal.
• With is_symmetry=False, the force constants symmetrized by the symfc projector change. The only symmetry operations of Phonopy.symmetry are lattice translations, so the projector does not impose the space group.
• With a symprec larger than 1e-5, the force constants symmetrized by the symfc projector can change. For example, when the atoms of NaCl are about 1e-3 Angstrom away from their symmetric positions and symprec=1e-2 is used, phonopy finds the full space group, but symfc with its tolerance of 1e-5 found only a part of it. The projector now imposes the full space group.
• symmetrize_by_projector has the new keyword argument symmetry. When this argument is not given, symfc searches the space group by itself as before.
• symfc>=1.8 is required.
• The phonon population of thermal displacements is calculated at every temperature above 0 K. It was set to zero at and below 1 K. Thermal displacements use bose_einstein_dist, which is written with exp(-x) and does not overflow at low temperature.
• A negative freq_min of thermal displacements raises ValueError.
• bose_einstein_dist moved to phonopy.phonon.thermal_properties. The old location in phonopy.phonon.random_displacements is deprecated.
• phonopy.phonon.thermal_properties.mode_cv is deprecated. It is not used in phonopy and will be removed.
• Parsing vasprun.xml is faster.

Nov-05-2026: Version 4.9.0

• The Niggli and Delaunay reductions of get_reduced_bases are done by phonopy (phonopy.structure.lattice_reduction) instead of spglib. Where spglib succeeds, the reduced basis vectors are the same as those of spglib within rounding. The reductions also succeed for lattices for which spglib failed: lattices for which the steps of the Niggli reduction cycle at the tolerance, and strongly skewed lattices that need more than 1000 steps.
• phonopy.phonon.grid.relocate_BZ_grid_address is public. It returns the grid addresses of the generalized regular grid relocated into the first Brillouin zone, with all the images of the grid points on the BZ surface. It was named _relocate_BZ_grid_address.

Commits

• fb37b89 Merge pull request #1090 from phonopy/release
• 44e9fae Release v4.10.0
• 90a4191 Merge pull request #1089 from phonopy/fix-low-temperature-bose-einstein
• ad18a4c Deprecate mode_cv
• 262679e Write the harmonic phonon energy with the phonon population
• 8e810f6 Avoid overflow in the Bose-Einstein distribution at low temperature
• bd260e2 Merge pull request #1087 from phonopy/fix-symfc-projector-symmetry
• 7558bba Pass Symmetry and symprec to symfc projector
• 5159dff Merge pull request #1085 from dexhunter/perf/vasprun-open-tag-counts
• 80cc2c0 Merge pull request #1086 from phonopy/release
• Additional commits viewable in compare view

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[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 91.87%. Comparing base (29acc5e) to head (923ceff).
⚠️ Report is 1 commits behind head on main.

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #776   +/-   ##
=======================================
  Coverage   91.87%   91.87%           
=======================================
  Files          45       45           
  Lines        2647     2647           
=======================================
  Hits         2432     2432           
  Misses        215      215           

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