OK, this is my puny opinion. OpenBabel, if it won’t get functionalized, will be the bottleneck for Avogadro. I can illustrate. Take a look at the image attached. It’s from PHASE GUI. What one can do with it, he/she can select a file in a folder and then see all the possible info of this file in numbers: convergence, calculated DOS, band structure, IR, NMR etc. Then selected data can be seamlessly plotted from the same window. Now that’s functionality
I am not promoting PHASE or demoting Avogadro, I am being honest. As far as I understand to display any numbers in Avogadro is impossible since it’s not implemented in OB. My opinion is that displaying molecule should be only a very small part of any GUI.
I propose creating integrated data manager as the one in the image, from which one could manipulate (add, subtract spectra) and plot in various ways the meaningful information obtained during calcs. Face it, structure itself is almost trivial in QM.
That would start uniting features that now sit without a right place, such as IR spectra.
Of course, it means dramatically expanding what OB reads. That goes back for example to multistep jobs as well
I am only a potential user and Geoff encouraged me to come up with ideas…