What’s New in Revision 0.9.1

These are the changes in SpectroChemPy-0.9.1. See Release notes for a full changelog, including other versions of SpectroChemPy.

New Features

Bug Fixes

  • Fix 2D hypercomplex NMR coordinate mismatch when set_quaternion halves the last dimension.

  • Fix real to handle quaternion dtype, enabling plotting of 2D hypercomplex NMR data.

Breaking Changes

  • Removed deprecated LinearCoord class — use Coord instead.

  • Removed deprecated compatibility kwargs in MCRALS: verbose (use log_level), unimodTol (use unimodConcTol), unimodMod (use unimodConcMod), hardC_to_C_idx (use getC_to_C_idx), hardSt_to_St_idx (use getSt_to_St_idx).

  • Removed deprecated compatibility kwargs in smooth: window_length (use size).

  • Removed deprecated compatibility kwargs in savgol: window_length (use size) and polyorder (use order).

Developer

  • CI: Add spectrochempy-hypercomplex to CI test selection and install from local checkout in docs CI.

  • MAINT: Vectorise as_quaternion with numpy.stack for better performance.

  • DEV: Add bump_plugin_init_version.py script to bump plugin class version attribute on release, with cross-source verification.

  • DEV: Sync plugin class version to 0.1.1 for all official plugins, matching pyproject.toml.

  • CI: Restrict setuptools-scm to spectrochempy-v* tags so development versions derive from the correct tag.

  • FIX: Replace fragile .T pattern with float_arr[..., 0:4] in quat_as_complex_array and get_component for correct ND handling.