Where's v1.98? Next Release

The last release of Avogadro 1.97 was back in July 2022, so ~15 months ago.

Where’s 1.98? When will it be released?

One big thing I wanted to finish in 1.98 was the new force field framework. This will make it really easy to use other programs / libraries to calculate energies and/or forces (gradients) for Avogadro during optimization.

It’s almost there. I hope to have it ready by 23-October which in the US is 10/23, or “Mole Day” … part of National Chemistry Week.

The 1.98 release won’t have everything working. It will allow optimization and “freezing” selected atoms. It won’t yet have interactive optimization because that’s still buggy. I’m also not sure if I’ll be able to replace the current Open Babel optimization features.

But it will offer easy ways to add scripts for using XTB or ASE or DFTB or ANI or many other tools to calculate energies and optimize. For example, there’s a Lennard-Jones potential that optimizes in a unit cell … which was impossible in Avogadro 1.x.

In short, it’s been a while, but IMHO the new framework will be much, much better going forward.

And of course, there are a lot of features and bug fixes between 1.97 and 1.98.

  • Improved rendering including ambient occlusion
  • New template tool for assembly of inorganic complexes and ligands / functional groups
  • Better perception of bond orders
  • New forcefield framework supporting external Python scripts (e.g., XTB, ASE, ANI-2x, etc.)
  • Align tool
  • Manual translate / rotate dialog
  • Integration with 3Dconnexion input devices on Mac and Windows
  • Fetch molecule names from PubChem
  • Commands to create centroid and center-of-mass points
  • Improved “fill unit cell”
  • Preview images of insert molecule fragments and import crystals
  • Build improvements, including initial support for Qt6
  • Integrated Orca ouputfile support (from Orca-enhanced Avogadro)
  • Add a generic compchem output reader (i.e., should automatically handle .out and .log files)
  • Initial scripting support
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