Hello, dear experts !
the GFN-FF method is supporting periodic systems, see Periodic boundary conditions for the GFN-FF · Issue #185 · grimme-lab/xtb · GitHub , also Release xtb version 6.7.0 · grimme-lab/xtb · GitHub new features.
How to integrate the periodicity into avo_xtb plugin please ?
By default, avo_xtb prepares the xyz input file for xtb without lattice parameters.
How to overcome that, please ? Avogadro2 has nice crystal builder.
The plugin doesn’t support periodic geometries at the moment I’m afraid. For now I’d suggest saving the geometry to file and launching xtb on the command line.
To allow for periodic structures I’d need to add code to the plugin to both read and write Turbomole-format files. It is on the to-do list, I just haven’t got round to it yet.
There’s an issue open for it here which you are welcome to give a thumbs-up to and/or follow for any future changes.
I’ll also encourage anyone else who reads this in future to let me know if they’re keen to see it implemented, it’s hard to gauge popularity/demand.
I know that some of the xtb developers looked at adding cjson support directly. I haven’t tried that, but it would presumably work for fractional coordinates too. But it’s one reason I added native Turbomole format support to Avogadro for handling coord files from xtb.
Sure, but the plugin now runs on the underlying easyxtb package, which I’d want to support .coord too, and easyxtb stores/provides/works with an internal representation of geometries to allow programmatic use.