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v3.0rc5

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@github-actions github-actions released this 10 Mar 14:07
· 111 commits to master since this release

What's Changed

New features

  • Add partial extended xyz support (#18)
  • 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 and exitcom CLI argument for gui:0 and on-exit command sequences, respectively
  • Add colors CLI argument for colorscheme (#29)
  • Python integration (#28, see https://github.com/aligfellow/xyzrender)

Improvements

  • New colors by @iribirii (#2, #13, #15, #29)
  • 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 molecules from the standard input

Fixes

  • Exit correctly when window closed (#10)
  • Fix chiral z-matrix input (#14)
  • Fix NaNs when compute dihedrals (#14)

Coming in the next version:

  • extended xyz (#16, #17)
  • fix readmore bug (#7)
  • high-symmetry determination bugs (#21)
  • how to build on mac

Full Changelog: v2.0...v3.0rc5