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@github-actions github-actions released this 12 Aug 02:48
· 14 commits to main since this release

Added:

  • quick_index() now accepts a length_min parameter (default: 2.5 Å)
    to control the minimum unit cell length explored during indexing.
  • Exposed ReflectionProfile methods (GetProfile, GetFullProfileWidth, XMLOutput, XMLInput) via Python bindings. Added unit tests.
  • The binding to ReflectionProfile.GetProfile(x, xcenter, h, k, l) accepts python sequences / numpy arrays for the x argument, thanks to the helper function assignCrystVector.
  • None.
  • Expose PowderPattern.GetPowderPatternObsSigma and PowderPattern.SetPowderPatternObsSigma from objcryst
  • Add AGENTS.md documenting contribution guidelines for AI coding agents
    (dependency chain, commit conventions, news-item policy, human-review
    requirement).
  • Add support for Python 3.14.
  • Exposed Radiation.GetLinearPolarRate(), Radiation.SetLinearPolarRate(),
    Radiation.GetClockWavelength(), and Radiation.GetClockRadiation() via
    Python bindings. Closes #38 <https://github.com/diffpy/pyobjcryst/issues/38>.
    Radiation.GetClockLinearPolarRate() is also bound and will be available once
    diffpy/libobjcryst picks up vincefn/objcryst PR #79 <https://github.com/vincefn/objcryst/pull/79>
    , which adds the dedicated
    polarisation clock and fixes the polarisation-correction recalculation trigger.

Changed:

  • quick_index() default minimum unit cell length lowered from 3 Å to 2.5 Å,
    allowing correct indexing of compact structures such as α-Fe, B, or ZRNCl
    (issue #47 <https://github.com/diffpy/pyobjcryst/issues/47>_).
  • None.
  • None.

Deprecated:

  • None.
  • None.

Fixed:

  • Exposed the correctly spelled ORTHORHOMBIC while preserving ORTHOROMBIC as temporary backend compatible alias
  • Building with pip install . now uses sysconfig to locate `ObjCryst++`` libraries outside conda environments.
  • Missing definition of ScatteringData in powderpatterndiffraction_ext.ccp
  • Fixed PowderPattern.AddPowderPatternDiffraction() so a no-reflections failure does not leave a failed diffraction component attached to the powder pattern.
  • quick_fit_profile(displ_transl=True) now correctly enables refinement of 2ThetaDispl and 2ThetaTransp by unfixing both parameters.

Removed:

  • None.
  • None.
  • Remove support for Python 3.11.

Security:

  • None.
  • None.