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base repository: diffpy/pyobjcryst
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  • 3 commits
  • 373 files changed
  • 3 contributors

Commits on Sep 1, 2026

  1. Switch pyobjcryst to nanobind, directly including objcryst++ (submodu… 

    …le) and cctbx+newmat
    vincefn committed Sep 1, 2026
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  2. Update version

    vincefn committed Sep 1, 2026
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  3. feat: update objcryst submodule and expose new features (PRs #107,#109,… 

    …#112,#113,#114,#115,#116)

- Update extern/objcryst submodule to origin/master (30fc8df), adding:
  GetRwHistory, minRwpVar, ReflectionProfilePseudoVoigtTCH,
  PowderPatternBackgroundHist, fixed aniso PV constructor, etc.

- nb_lsq.cpp: Add GetVarianceCovarianceMap() (dict keyed by name tuples),
  GetRwHistory() (list of Rw fractions per cycle), minRwpVar arg to
  Refine/SafeRefine, verbose overload for PrepareRefParList,
  fix SafeRefine to pass maxChi2factor in correct position

- nb_reflectionprofile.cpp: Expose concrete ReflectionProfilePseudoVoigt,
  ReflectionProfilePseudoVoigtTCH (8-arg SetProfilePar), and
  ReflectionProfilePseudoVoigtAnisotropic; add IsAnisotropic() to base

- nb_powderpatterndiffraction.cpp: Add X2XCorrPhase() method and
  SetProfile() (installs a copy of a given ReflectionProfile)

- nb_crystal.cpp: Fix pre-existing build error: replace nb::detail::keep_alive
  (non-existent in nanobind 3.x) with nb::keep_alive<1,2>() annotation

- CMakeLists.txt: Add homebrew include paths for Boost headers on macOS

- src/pyobjcryst/reflectionprofile.py: Export new concrete profile classes

- tests: Port new tests for all features from main branch and open PRs

Co-authored-by: Copilot App <223556219+Copilot@users.noreply.github.com>
    vincefn and Copilot committed Sep 1, 2026
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