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Added:
quick_index()now accepts alength_minparameter (default: 2.5 Å)
to control the minimum unit cell length explored during indexing.- Exposed
ReflectionProfilemethods (GetProfile,GetFullProfileWidth,XMLOutput,XMLInput) via Python bindings. Added unit tests. - The binding to
ReflectionProfile.GetProfile(x, xcenter, h, k, l)accepts python sequences /numpyarrays for thexargument, thanks to the helper functionassignCrystVector. - None.
- Expose PowderPattern.GetPowderPatternObsSigma and PowderPattern.SetPowderPatternObsSigma from objcryst
- Add
AGENTS.mddocumenting 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(), andRadiation.GetClockRadiation()via
Python bindings. Closes#38 <https://github.com/diffpy/pyobjcryst/issues/38>.
Radiation.GetClockLinearPolarRate()is also bound and will be available once
diffpy/libobjcrystpicks upvincefn/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
ORTHORHOMBICwhile preservingORTHOROMBICas temporary backend compatible alias - Building with
pip install .now usessysconfigto locate `ObjCryst++`` libraries outside conda environments. - Missing definition of
ScatteringDatainpowderpatterndiffraction_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 of2ThetaDispland2ThetaTranspby unfixing both parameters.
Removed:
- None.
- None.
- Remove support for Python 3.11.
Security:
- None.
- None.