I think that boils down to two (and a half) things:
- More frequent releases (yes, it’s a good idea)
- A dialog to suggest installing Python (e.g., Windows) - which already exists (and points to a URL to miniforge)
Yes, we probably should have had some sort of release late-summer / early fall. And I’ll start a thread about a more frequent “major release” schedule (e.g. 2-3 times a year) in a bit.
As to the LJ as a default optimizer… it kinda isn’t. The default doesn’t require Python at all. On Mac and Windows, the default builds include GPL’ed plugins which use Open Babel for UFF, MMFF94, GAFF, etc - and no Python needed.
One thing that’s true is that until a recent bug fix, if Avo2 detected that your molecule was charged or had a radical, it wouldn’t even try UFF. Now it will.
Now, as I’ve mentioned, there’s some benefit to having a separate implementation of UFF - since this would avoid the GPL and also be a bit faster (avoiding copying molecule information to Open Babel and back).
As to a Python install for Windows… There’s an open feature request if someone wants to look at the installers… Consider how to package Python as an optional install for Windows · Issue #1449 · OpenChemistry/avogadrolibs · GitHub