Release notes

Version 1.4.0 – 2019-03-09

Notable differences from version 1.3.4.

Added

  • Test coverage analysis at https://codecov.io/gh/diffpy/libdiffpy.
  • Make scons scripts compatible with Python 3 and Python 2.
  • Atomic numbers and possible ions for elements 99-103.
  • Define libdiffpy version requirements for client Anaconda packages.
  • Support free-standing attribute getter and setter functions.
  • uisowidth and bisowidth attributes to ConstantPeakWidth class. This simplifies PDF modeling of structures with uniform isotropic atom displacements.

Changed

  • Build Anaconda package with Anaconda C++ compiler.
  • Adopt language standard c++11.
  • Replaced boost unordered set and map types with their STL version.
  • Switch to direct serialization of PeakWidthModel, PeakProfile, PDFEnvelope, PDFBaseline, and ScatteringFactorTable classes and derived types.

Deprecated

  • StructureAdapter::customPQConfig function because it permits unexpected changes in calculators setup and complicates parallel evaluation.

Removed

  • Virtual class inheritance of BaseDebyeSum and DebyePDFCalculator.

Fixed

  • Incorrect results for crystals with off-origin inversion center.
  • Incomplete scons install when shared library fails to compile.
  • Use of invalid iterators when removing map items.