Status of Auto-Optimize Tool

[ghutchis]

I’m really hoping to get an implementation of an auto-optimize tool. (Speaking of discoverability .. I initially thought it would just be a menu command i.e., a “mode” .. but it’s obvious from user comments that the tool is particularly missed.)

The icons are fairly easy:

The holdup has been with the internal UFF implementation. The analytical gradients have bugs, so the optimization ends early (because the gradients go haywire). I’m pretty sure I fixed the angle gradients because H2O, H2S, NH3, etc. all work great.

So now I need to find the error in the torsion gradients.

Once that’s done, it should be fairly quick to get the tool finished.

[ghutchis]

Current status:

• bond gradients
• angle gradients
• torsion gradients
• vdW gradients (some weird bug fixed!)
• out-of-plane gradients

Here’s the pull request:

Fix UFF analytical gradients

[ghutchis]

On a related note, I also have some initial code for handling periodic boundary conditions (e.g., optimizing in a unit cell). That doesn’t include optimizing the lattice vectors yet, but it’s on the long-term roadmap.