Problem if orca optimisation and frequency done separately

[verab98]

Not working when Orca optimisation and frequency run are done separately, such that the frequency output doesn't contain the optimisation steps.

[danielhollas]

Thanks for filing the issue @verab98! ❤

The following check needs to be either removed or made smarter to detect this case.

harmonwig/src/harmonwig/__main__.py

Line 90 in 3eb10e8

if not d["optdone"]: