Running xtb via Avogadro on mac - Nothing happens

[matterhorn103]

@martijnzw

Is it correct btw that when choosing optimisation the final energy does not get reported back in Avogadro? If you run energy there’s pop up window with the energy but not so in the case of optimisation I think (you can obviously run a single point on the optimised geometry).

No, it’s not correct – the energy is also returned after an optimization. You can find it under Analysis > Properties > Molecular…

The pop-up doesn’t appear because usually the user isn’t interested in the energy so it would be annoying to have to click away the pop-up every time.

[martijnzw]

Output:

PosixPath('/opt/homebrew/bin/xtb') bin_path =PosixPath('/opt/homebrew/bin/xtb') PosixPath('../Cellar/xtb/6.7.1/bin/xtb') resolved =PosixPath('../Cellar/xtb/6.7.1/bin/xtb')

Where I previous had dots/ellipses in the log.log file they have no dissapeared when using the cellar path in the config.json file, e.g.:

easyxtb.calculate:254: Calculation will be run with the command: /opt/homebrew/Cellar/xtb/6.7.1/bin/xtb --gfn 2 -p 6 --opt normal -- /Users/martijn/Library/Application Support/easyxtb/calcs/last/input.xyz

[matterhorn103]

Ok thanks, that confirms my suspicion. For whatever reason homebrew chooses to use relative paths in its symlinks and I hadn’t accounted for that eventuality.

[matterhorn103]

These issues should all be resolved in the freshly minted 0.10.0 release.

@ghutchis, would you mind doing the honours?