Release notes#

0.2.1 - 2024-08-23#

Fixed

  • Flush GSD files in WriteTrajectory for HOOMD simulations. This fixes an error in HOOMD 4 that may have caused GSD files to not contain data (#262).

  • Ensure steps get converted to integers for LAMMPS simulations. This fixes an error for integer values represented as floats (#263).

  • Convert README to Markdown format to fix rendering on PyPI (#264).

0.2.0 - 2024-07-26#

Added

  • NumPy 2 is supported (#253).

  • Python 3.12 is supported (#256).

  • LAMMPS 2Aug2023 is tested (#256).

  • HOOMD 4 is supported (#257).

Fixed

  • Scale factors for steepest descent methods and line search to work as documented (#252). The steepest descent was previously off by a square root, and the line search did not use them.

  • README will display correctly on PyPI (#254).

  • Potential name clashes when loading from JSON files are resolved more robustly (#255). Names can now be overridden or ignored. This fixes rare issues iteratively loading files.

0.1.1 - 2024-05-02#

Added

  • freud 3 is now supported (#239).

Fixed

  • \(L_z\) for 2D boxes is set correctly in both HOOMD 2 and HOOMD 3 (#232).

  • For mixtures, \(g_{ij}\) is now calculated using both type i and type j as centers. In general, the RDF now uses the standard statistical mechanics definition, i.e., for an ideal gas \(g(r) = 1-1/N\) and not 1 (#246).

Changed

  • GitHub Actions versions are now current and will be automatically updated moving forward (#240).

0.1.0 - 2023-11-15#

Initial release.