This works nicely, thanks! Though sometimes a second empty message box pops up too, and I can’t quite work out why. Perhaps it will become clear.
This does seem like a nice benefit, and I’m trying to implement it so that .coord is used instead of .xyz. Tediously though, xtb always returns .coord files in bohr, even if the input was in angstrom. It looks like crest might be even fussier as well. I would also hazard to suggest that .xyz is useful as input for more different other programs e.g. Orca than .coord is.
So I might always request .coord from Avo to make parsing easier, but convert to and run with .xyz unless the $periodic or $lattice or $cell blocks are detected. Of course, if I could request Avogadro for both formats rather than a single one that would become even easier… I don’t know how much time the conversion to each format with openbabel costs though.
No, not yet. If I have Orbitals as a separate command script, can it pass back the .molden file with "append": true and have any previously computed properties e.g. frequencies be retained and not deleted?