zadorlab/sella v2.5.0

Sella 2.5.0

on GitHub

Features

• Cell optimization: new CellInternalPES and CellCartesianPES, integrated into the optimizer, with comprehensive tests
• GPU support: centralized GPU helpers, JAX now defaults to CPU, and GPU-resident Hessian updates
• Internal-coordinate engine overhaul: performance improvements, cell support, and cleanup
• Linear-algebra performance improvements
• PES layer improvements: caching, GPU residency, and matmul optimization

Fixes

• Compatibility with scipy 1.18+ (LinearOperator)
• Fix IRC converging after 0 steps with ASE >= 3.23
• Fix Rayleigh-Ritz crash for molecules with very few internal DOFs
• Fix over-constrained dummy atoms and stale position cache for linear molecules
• Projective quaternion stabilization for degenerate rotation coordinates
• Fix guess Hessian for fragment translation/rotation coordinates
• Widen trust-radius growth window for minimization

Full changelog: v2.4.2...v2.5.0