I have noticed a strange behavior of the xtb energy calculators in Linux. Namely, the performance of the plugin depends on the python environment of the shell where the code is launched (with the same python path in the Python Settings widget). When I run Avogadro2 from a terminal with Python 3.10.1…

We strongly recommend using pixi for managing plugins. It will install a virtual environment for each plugin with an appropriate version of Python. If you’re switching python environments .. I have no idea what would happen. The xtb-energy plugin requires the xtb-python package to operate. Do you h…

I installed pixi outside the conda environment, and the QIODevice::write (QProcess): device not open warning disappeared. However, the core issue remains: the xtb energy does not seem to be computed correctly (it is either not set or effectively zero), and running Dynamics leads to the molecule brea…

Molecular distortion during xtb optimization in Nightly 1.103.0 - General Discussion / Support - Avogadro Discussion I would like to add my report regarding the issue mentioned above. This issue was first observed while using Python 3.12.7 with Anaconda3 on Windows 11. Although switching to Python…

I’m not sure if that is the answer here, actually. I suspect it’s something different.

[image] brockdyer03: TL;DR, It’s probably a problem with the conda version of xTB (at least for the Windows folks). Ugh, that’s not great. Fortunately, we have a way to fix this up for @matterhorn103 - plugins can run a setup script, e.g. avogadro-ani-energy-setup = "avogadro_ani_energy:setu…

Yep, that’s probably what I’ll do, since Pixi doesn’t seem to have any way to add binary dependencies, as far as I can tell.

Well, in this case, it’s not so much a pixi thing - it’s that the conda-forge build for Windows has bugs (vs. the “official” release). The root problem is that the conda-forge builds should be correct and reliable.

Yes, I know, I’m saying it’d be useful if I could just specify the URL of the GitHub build as the source of the xtb dependency on Windows.

Xtb-energy Plugin Depends on Python Environment

General Discussion Support

brockdyer03 April 1, 2026, 12:48pm 5

Just dropping a link to my reply in the other post, in case anyone stumbles across this one looking for some answers.

TL;DR, It’s probably a problem with the conda version of xTB (at least for the Windows folks).