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Sella 2.6.0

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@juditzador juditzador released this 09 Sep 05:00
v2.6.0
6cfb60c

Packaging

  • Sella is now pure Python. The Cython extensions (force_match, utilities.blas, utilities.math) have been replaced with portable Python implementations. Releases ship a single py3-none-any wheel instead of per-platform compiled wheels, and installing no longer requires a C compiler.

Requirements

  • Minimum ASE is now 3.26.0 (was 3.22). Sella's IRC logging uses the flat-gradient Optimizer.log API introduced in ASE 3.26; older ASE releases fail or hang. Users on ASE < 3.26 should stay on Sella 2.5.0.
  • Minimum Python is now 3.9 (was 3.8). Tested on 3.9 through 3.13.

Features

  • configure_compute and set_cpu_threads for controlling thread and compute settings
  • Optional GPU acceleration for large linear-algebra operations when PyTorch with CUDA is present (PyTorch is not required; falls back to CPU)
  • hessian_progress option to log Hessian diagonalization progress
  • Accepted trajectory frame IDs are now recorded in the log
  • exact_geodesic option for the guess Hessian
  • Refactored optimizer steps and trust-region control; hardened PES, cell-optimization, and internal-coordinate construction

Fixes

  • Fix constrained IRC force projection
  • Fix guess Hessian projector; revert rho_inc
  • Apply IRC first-step guard on ASE >= 3.28 via gradient_converged
  • Don't create the JAX compilation cache in the home directory when another path is given; an unwritable home no longer breaks import
  • PyPI metadata now includes project URLs and the supported Python versions

Full changelog: v2.5.0...v2.6.0

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