pymatgen 2026.10.24

v2026.10.24

on Python PyPI

Requires pymatgen-core>=2026.9.23; the latest pymatgen-core changes (v2026.10.2, v2026.10.16) are listed in the (pymatgen-core) entries below.

• PR #4715 XRDCalculator, NDCalculator and TEMCalculator apply the anisotropic Debye-Waller factor exp(-2π² hᵀU*h) per site when the structure carries the U11_cif ... U12_cif site properties (as written by ThermalDisplacementMatrices.to_structure_with_site_properties_Ucif, e.g. from phonopy). Behavior change: structures that already carry these properties now get the factor; structures without them are unchanged. Combining them with symprec (all three calculators) or with debye_waller_factors (XRD/ND) raises a ValueError. Physics and first implementation by @rkeesey. (by @hrushikesh-s)