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v1.4.4

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@lmhale99 lmhale99 released this 31 Mar 23:50
· 87 commits to master since this release
  • New methods added to atomman.Box

    • reciprocal_vects method added that computes the reciprocal lattice
      vectors associated with the Box's vectors.

    • vector_crystal_to_cartesian and plane_crystal_to_cartesian from
      atomman.tools.miller have been added as Box methods.

    • position_relative_to_cartesian replaces atomman.System.unscale and
      position_cartesian_to_relative replaces atomman.System.scale as the
      new operations are better named and only relate to Box information.

    • identifyfamily, iscubic, ishexagonal, istetragonal,
      isrhombohedral, isorthorhombic, ismonoclinic and
      ismonoclinic methods added from atomman.tools.

  • atomman.region.Plane has new methods operate, eq and
    isclose for transforming and comparing Planes.

  • atomman.plot.interpolate_contour reworked to allow
    matplotlib.pyplot.axes to be passed through allowing for the color contour
    plots to be added on top of existing plots. Options also added to turn off
    features.

  • atomman.defect.DifferentialDisplacement has new plot_with_nye method that
    overlays Nye tensor color contours with the differential displacement plots.

  • Overhaul of atomman.library operations reflecting that underlying
    database handling is now branched off into the separate yabadaba package.

  • Dislocation, FreeSurface, PointDefect and StackingFault
    Record classes related to defect parameter sets have been moved from iprPy
    to atomman.library.record This is to support future updates where these
    parameter sets can be directly passed to the defect generator classes.

  • Typing hints added to all of atomman's code.