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).
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.
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).
Initial release.