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v3.0rc7

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@github-actions github-actions released this 22 Mar 23:13

What's Changed

New features

  • Add partial extended xyz support (#18)
  • Read and print lattice parameters to/from extxyz header (#39)
  • Add j hotkey to jump to a frame inside and CLI option frame:%d to start with a specific frame (#5)
  • Add bmax CLI argument for max. bond length (920202b)
  • Add com, exitcom, and startcom CLI argument for gui:0, on-exit, and on-startup command sequences, respectively
  • Add colors CLI argument for colorscheme (#29)
  • Python integration (#28, see https://github.com/aligfellow/xyzrender, #35)

Improvements

  • New colors by @iribirii (#2, #13, #15, #29)
  • MacOS support by @aligfellow (#34)
  • Remove case sensitivity of xyz file inputs (#9)
  • Add CLI option to disable centering of molecules (#14)
  • Disable default rotation wrt inertia axis for z-matrix input and add a CLI option to force it (#14)
  • Read xyz from the standard input (#28)
  • Show infrared intensities and mode masses (#35)
  • Show cell/shell (#39) and point group (#42) with vib:1
  • Improve the text-in-corner look (de242c7, #36)
  • Add u to the headless mode (#37)
  • Take cell/shell into accound when scaling (#39)
  • Allow 1 argument for cell/shell (#39)
  • Enforce PBC upon reading (#42)
  • Improve data structures and code readability

Fixes

  • Exit correctly when window is closed (#10)
  • Fix chiral z-matrix input (#14)
  • Fix NaNs when computing dihedrals (#14)
  • Fix the "readagain" (r) and "readmore" (tab) bugs (#31)
  • Fix z-matrix input with unit=bohr (8554864)
  • Fix text blinking when playing animation (80cae88, #36)

Coming in the next version:

Full Changelog: v2.0...v3.0rc7