I believe this to be a bug with Avogadro
Avogadro version: 1.99.0
Operating system and version: Windows 11 Pro 10.0.22631
In Crystal>Plot Theoretical XRD Pattern, expect to plot theoretical XRD pattern
Failure message, specific error is “Error: could not find genXrdPattern executable!”
Attempt to generate theoretical XRD pattern under the Crystal tab, note error message.
Hmm. I’ll take a look at the Windows packaging.
For what it’s worth, you should be able to grab it from here:
I’m also looking at a script to use pymatgen as an alternative:
https://pymatgen.org/pymatgen.analysis.diffraction.html
You wouldn’t happen to also know the proper method of installation here would you? I am not sure where Avogadro looks to check for the genXrdPattern executable, and I haven’t the faintest idea if I should just drop it into a file somewhere and hope for the best.
If you go into Program Files \ Avogadro there should be a few directories. It should go into bin
sigh If only I had thought to make sure the executable was actually named “genXrdPattern” instead of keeping the win64- prefix. It seems to be working just fine with that method, if you are going to release a build for that issue, just dropping the executable into the bin and making sure it is named exactly “genXrdPattern.exe” should do the trick.
Yes, I’ll look into it this weekend.