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. * 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. Radiation.GetClockLinearPolarRate() is also bound and will be available once diffpy/libobjcryst picks up vincefn/objcryst PR #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).

Deprecated:

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:

• Remove support for Python 3.11.

Security:

Fixed:

• Code brought up to scikit-package level 5 standards with automated release workflows

Removed:

• Removed fallback version handling in src/pyobjcryst/version.py.

Fixed:

• Correct powder pattern plotting with a non-empty name

Changed:

• PowderPattern: * Fix reusing a matplotlib figure when plotting * Add figure property

Changed:

• DiffractionDataSingleCrystal: add SetHklIobs, SetIobs, SetSigma, GetSigma, GetChi2, FitScaleFactorForRw and FitScaleFactorForR (issue #42)
• Add a single crystal data notebook example
• Online documentation notebooks now include the plots https://pyobjcryst.readthedocs.io/en/latest/examples

Fixed:

• From libobjcryst: update the ScatteringComponentList when a Scatterer is removed from a Crystal (issue #41)

Changed:

• Add python access to MolZAtom, for Molecule.AsZMatrix()

Changed:

• Support for Windows and Python>=3.8
• Added a zoom limit for 3D crystal views

Fixed:

• Correct error preventing pyobjcryst import for Windows and Python>=3.8 (issue #33)
• Fix for matplotlib >=3.7.0 when removing hkl labels

Changed:

• Raise an exception if alpha, beta or gamma are not within ]0;pi[ when changing lattice angles
• Add UnitCell.ChangeSpaceGroup()

Fixed:

• Avoid duplication of plots when using ipympl (aka %matplotlib widget)
• Correct powder pattern tests to avoid warnings

Deprecated:

• loadCrystal – use create_crystal_from_cif() instead

Changed:

• The list of HKL reflections will now be automatically re-generated for a PowderPatternDiffraction when the Crystal's spacegroup changes, or the lattice parameters are modified by more than 0.5%

Fixes:

• Fixed the powder pattern indexing test

Added:

• Support for Windows install (works with Python 3.7, and with PyPy 3.8 and 3.9)
• Native support for Apple arm64 (M1, M2) processors
• Fourier maps calculation
• Add gDiffractionDataSingleCrystalRegistry to globals

Changed:

• Add correct wrapping for C++-instantiated objects available through global registries, e.g. when loading an XML file. The objects are decorated with the python functions when accessed through the global registries GetObj()
• Moved global object registries to pyobjcryst.globals
• Update documentation

Fixed:

• Fix access to PRISM_TETRAGONAL_DICAP, PRISM_TRIGONAL, ICOSAHEDRON and TRIANGLE_PLANE
• Fix powder pattern plot issues (NaN and update of hkl text with recent matplotlib versions)

• Add quantitative phase analysis with PowderPattern.qpa(), including an example notebook using the QPA Round-Robin data
• Correct import of urllib.request.urllopen() when loading CIF or z-matrix files from HTTP URLs
• Fix blank line javascript output when updating the Crystal 3D view
• Add RefinableObj.xml() to directly get the XMLOutput as a string
• Add example notebooks to the sphinx-generated html documentation
• Fix issue when using Crystal.XMLInput() for a non-empty structure. Existing scattering power will be reused when possible, and otherwise not deleted anymore (which could lead to crashes)

• Add access to Radiation class & functions to change RadiationType, wavelength in PowderPattern and ScatteringData (and hence DiffractionDataSingleCrystal) classes
• Fix the custodian_ward when creating a PowderPatternDiffraction: PowderPatternDiffraction must persist while PowderPattern exists, and Crystal must persist while PowderPatternDiffraction exists
• Add 3D Crystal viewer pyobjcryst.crystal.Crystal.widget_3d

Added:

• Support for Python 3.7
• Validation of compiler options from python-config
• Make scons scripts compatible with Python 3 and Python 2
• Support np.array arguments for SetPowderPatternX, SetPowderPatternObs
• Declare compatible version requirements for client Anaconda packages
• Facility for silencing spurious console output from libobjcryst

Changed:

• Build Anaconda package with Anaconda C++ compiler
• Update to libobjcryst 2017.2.x

Deprecated:

• Variable __gitsha__ in the version module, renamed to __git_commit__

Removed:

• Support for Python 3.4

Fixed:

• Ambiguous use of boost::python classes and functions
• Name suffix resolution of boost_python shared library
• SetPowderPatternX crash for zero-length argument
• Incorrectly doubled return value from GetInversionCenter