Glotzerlab Freud Versions Save

v3.0.0 -- 2024-02-22

Added

• Coloring plots by polytope area in freud.locality.Voronoi.
• Neighbor vectors to freud.locality.NeighborLists.

Changed

• The normalize argument to freud.density.RDF is now normalization_mode.
• The neighbors argument to env_neighbors for EnvironmentMotifMatch class.
• The neighbors argument to cluster_neighbors for EnvironmentCluster class.
• freud.order.Nematic uses orientation vectors instead of quaternions and a nematic director.
• freud.order.Nematic raises a warning when the zero is vector passed.
• Remove zero-padding from arrays in freud.environment.EnvironmentCluster and freud.environment.EnvironmentMotifMatch and replace with ragged lists of NumPy arrays.
• Provide support via GitHub discussions.

Removed

• The global_search flag in freud.environment.EnvironmentCluster.

v2.13.2 -- 2023-11-27

Added

• Support for python 3.12

Removed

• Support for python 3.7

v2.13.1 -- 2023-09-14

Added

• The gsd.hoomd.Frame class is supported as a system-like input.

Changed

• Require building with cython>=3.0.2

v2.13.0 -- 2023-05-09

Added

• Filter neighborlists with freud.locality.FilterSANN and freud.locality.FilterRAD.

Fixed

• Neighborlists generated by certain compute objects now exist after the compute object is garbage collected.
• All source files have the freud license header at the top.
• The compute() method of each compute object returns self.

Changed

• Documentation renders with the furo theme.

Removed

• Support for Python 3.6

v2.12.1 -- 2022-12-05

This release adds support for python 3.11 and a small bug fix.

Added

• Support for Python 3.11.

Fixed

• n(r) property in freud.density.RDF is now properly normalized by the number of query points.

v2.12.0 -- 2022-11-09

This releases adds the following features and compatibility changes:

Added

• Mass dependence in freud.cluster.ClusterProperties.
• Inertia tensor calculation in freud.cluster.ClusterProperties.

Fixed

• Compatibility with new namespace for MDAnalysis.coordinates.timestep.Timestep.

v2.11.0 -- 2022-08-9

This release adds documentation improvements in a few modules, as well as the following changes:

Added

• Support for 2D systems in freud.diffraction.StaticStructureFactorDebye.
• Compilation uses the C++17 standard.

Fixed

• EnvironmentMotifMatch correctly handles NeighborLists with more neighbors per particle than the motif.

v2.10.0 -- 2022-05-18

This release adds macOS-arm64 builds on PyPI and conda-forge, as well as the following changes:

Added

• include_input_points argument to freud.locality.PeriodicBuffer.
• macos-arm64 binary builds on conda-forge and PyPI.

Changed

• freud.data.UnitCell.generate_system now generates positions in the same order as the basis positions.

This release removes cython as an install requirement, more accurately names some properties in freud.diffraction.StaticStructureFactorDebye, among the other updates listed below.

Added

• (breaking) Some freud.diffraction.StaticStructureFactorDebye property names changed to be more descriptive.
• freud.diffraction.DiffractionPattern now raises an exception when used with non-cubic boxes.

Fixed

• freud.diffraction.StaticStructureFactorDebye implementation now gives S_k[0] = N.
• Cython is no longer listed as an install requirement in setup.py.

Removed

• Custom CMake build type ReleaseWithDocs.

This release includes a new method for computing the static structure factor, python 3.10 support, and other small changes listed below.

Added

• freud.diffraction.StaticStructureFactorDirect class (unstable) can be used to compute the static structure factor S(k) by sampling reciprocal space vectors.
• Python 3.10 is supported.
• Documentation examples are tested with pytest.
• Use clang-format as pre-commit hook.
• Add related tools section to the documentation.

Fixed

• freud.diffraction.DiffractionPattern normalization changed such that S(k=0) = N.
• Added error checking for r_min, r_max arguments in freud.density.RDF, freud.locality.NeighborList, freud.locality.NeighborQuery, and freud.density.LocalDensity classes.
• CMake build system only uses references to TBB target.

Changed

• Re-organized tests for the static structure factor classes.
• Move util::Histogram<T>::Axes to util::Axes.
• Use new flake8 plugin flake8-force for linting Cython code.