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@tatopenn-cell tatopenn-cell released this 17 Sep 18:14
· 244 commits to main since this release
v8.2.0
a6174a2

New in this release:

  • Real QM/MM region utilities promoted into dense_evolution.qmmm (#287): ring-safe BFS partitioning, coordinate slicing with real bond-direction H-capping, Diffuse2Seg-derived relevance propagation (arXiv:2609.06491, Algorithm 1 with the exact p-Laplacian degenerate-case limit).
  • ASE Calculator bridge for native_hf (#290, issue #288): DenseEvolutionCalculator wraps the differentiable RHF energy for interop with ASE's ecosystem; basis-set switching (STO-3G, 6-31G, 6-31G*, ...) works transparently.
  • Gauge-safe spectral-function gradients (Kato) at exact eigenvalue degeneracy (#286).
  • Level shifting in run_scf for near-degenerate SCF cases (#285).
  • run_scf now enables x64 itself, fixing a false-negative converged flag (#284).
  • libcint bridge extended to one-electron integrals, S and H_core (#281).
  • get_dynamic_chunk's hardcoded ceiling raised from 27 to 30 bits (#280).
  • Docs build fix: rdkit added to the docs extra, plus a packaging fix so dense_evolution.qmmm is actually included in built wheels (#289).

PyPI: https://pypi.org/project/dense-evolution/8.2.0/

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