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Published January 25, 2022 | Version v2.8.0
Software Open

glotzerlab/freud: v2.8.0

Authors/Creators

  • 1. @NVIDIA
  • 2. @glotzerlab
  • 3. University of Michigan
  • 4. University of Virginia
  • 5. Harvard University
  • 6. Senior Software Engineer @Netflix
  • 7. EPFL
  • 8. Oak Ridge National Laboratory
  • 9. @choderalab & @OpenFreeEnergy

Description

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.

Files

glotzerlab/freud-v2.8.0.zip

Files (5.1 MB)

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md5:2150f274e84dd4ffdacfe39d2d363a1d
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Additional details

Related works

Is supplement to
https://github.com/glotzerlab/freud/tree/v2.8.0 (URL)