This release includes a new static structure factor calculation, as well as performance improvements that were unintentionally introduced in an earlier version.

Added

• freud.diffraction.StaticStructureFactorDebye class (unstable) can be used to compute the static structure factor S(k) using the Debye formula.

Fixed

• Updated lambda functions to capture this by reference, to ensure compatibility with C++20 and above.
• Fixed Box.contains to run in linear time, O(num_points).
• Fixed compilation to pass compiler optimization flags when build type is ReleaseWithDocs (major perf regression since 2.4.1).

This patch release fixes an error in the RPATH of Linux wheels. See #803 for details.

Fixed

• Upgrade to auditwheel 4.0.0 in cibuildwheel to ensure RPATH is patched properly for libfreud.so in Linux wheels.

This patch release fixes the source distribution on PyPI, which did not include git submodules due to changes in CI.

Fixed

• Added missing git submodules to source distribution.

Version 2.6.0 has multiple fixes and improvements/fixes to the Steinhardt and DiffractionPattern class. We also introduce various Box methods that allow for inplace modification of arrays.

Added

• Added out option for the wrap, unwrap, make_absolute, and make_fractional methods of Box.
• The Steinhardt and SolidLiquid classes expose the raw qlmi arrays.
• The Steinhardt class supports computing order parameters for multiple l.

Changed

• Improvements to plotting for the DiffractionPattern.
• Wheels are now built with cibuildwheel.

Fixed

• Fixed/Improved the k values and vectors in the DiffractionPattern (more improvement needed).
• Fixed incorrect computation of Steinhardt averaged quantities. Affects all previous versions of freud 2.
• Fixed documented formulas for Steinhardt class.
• Fixed broken arXiv links in bibliography.

v2.5.1 - 2021-04-06

Fixed

• Documentation on ReadTheDocs builds and renders.

v2.5.0 - 2021-03-16

Changed

• NeighborList filter method has been optimized.
• TBB 2021 is now supported (removed use of deprecated TBB features).
• Added new pre-commit hooks for black, isort, and pyupgrade.
• Testing framework now uses pytest.

Note: the tarball released to PyPI was missing CMake files. The source tarball attached here matches the tarball located at http://glotzerlab.engin.umich.edu/Downloads/freud/. (The tarball generated by GitHub does not include the contents of git submodules, which are required to build.)

Note: the tarball released to PyPI was missing Cython files (*.pyx, *.pxd). This is corrected in #653. The source tarball attached here matches the tarball located at http://glotzerlab.engin.umich.edu/Downloads/freud/. (The tarball generated by GitHub does not include the contents of git submodules, which are required to build.)