v3.0rc7

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:

• high-symmetry determination bugs (#21)
• headless fallback build by @JamesOBrien2 (#44)

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

v3.0rc5

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

v3.0rc4.dev14

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
• Python integration (#28, see https://github.com/aligfellow/xyzrender)

Improvements

• New colors by @iribirii (#2, #13, #15)
• 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)

Still have to be done:

• finish colors (#15)
• ? extended xyz (#16, #17)
• ? fix readmore bug (#7)
• ? high-symmetry determination bugs (#21)
• ? how to build on mac

Full Changelog: v2.0...v3.0rc3

v2.0

Changes:

• Set colors for all the elements
• Support input files in Bohr with bohr:1
• Add headless mode with gui:0
• Print xyz with <z>
• Minor bug fixes

v1.0

Fix file lists