Feature Request: Support for multiple Frequency calculations per file

When loading log files from Orca or Gaussian, which contain a frequency calculation, into Avogadro2 a window with frequencies pops up. Once a frequency is selected, an animation of the corresponding vibration can be visualized. That’s awesome.

But sometimes, i.e. in multi step jobs or during a geometry optimization with periodically recalculated Hessians, there is more than one frequency calculation in a log file.

The expected behaviour would be that one is able to access / viszalize all the frequency calculations, with the last one to be displayed by default.

The actual behaviour is that only one frequency calculation is displayed without information about which one is shown (first ?, last ?).

By the addition of two buttons (previous and next Hessian) at the top of the dialouge, one should be able to select the desired frequency calculation to inspect, like it is possible to view the steps of a geometry optimization in the animation window.

That’s going to take some time, since it will require adding support for storing Hessians for each coordinate set. The UI you describe is reasonable, but there’s some “plumbing” including in CJSON that’s needed.

Could you share some example files?

orca.log.gz (144.1 KB)