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2.0.0b2

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@bbarad bbarad released this 26 Jun 22:11

A quality and robustness release on top of 2.0.0b1, focused on the density-profile bilayer fitting (mesh refinement and thickness measurement), a forgiving centralized config system, and packaging fixes.

Added

  • Per-triangle bilayer_resolution score (0–1) in the thickness CSV — a reliability flag separating strictly-resolved leaflets from prior-recovered (slightly thin) measurements.
  • morphometrics new_config --simple — a minimal, fully-runnable starter config (--verbose still gives the full annotated template).
  • Centralized config defaults so partial/stripped configs run; per-command required-key validation with clean errors; trailing slashes on directory paths no longer required.
  • Distance/orientation measurements default to all-vs-all when intra/inter are omitted.
  • Plugins can contribute morphometrics subcommands via a morphometrics.commands entry point.
  • GitHub Actions test workflow and unit tests.

Changed

  • Dual-Gaussian bilayer fitting overhaul (refinement + thickness): height-above-base leaflet detection, shared-width centered fit over a symmetric window (removes a ~0.1 nm centering bias and the collapse failure mode), and a two-tier gate that recovers locally-merged bilayers from the global prior while rejecting genuine single/skewed peaks.
  • Thickness measurement applies a real quality gate (resolution + R² + physical range), reporting NaN for unmeasurable triangles.
  • accept_refinement falls back to a surface's last available iteration when it converged early.
  • mesh_refinement defaults now match the documented template.
  • export_obj: --angstroms--scale_to_angstroms with config-aware units.

Fixed

  • pycurv fork deadlock on Linux (OMP_NUM_THREADS=1).
  • export_obj reads legacy/empty VTP surfaces.
  • NumPy 2.x compatibility (np.trapz); deprecated matplotlib.cm.get_cmap.

Full changelog: https://github.com/GrotjahnLab/surface_morphometrics/blob/main/CHANGELOG.md