feat(xtb): update and speed up#279
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HaoZeke merged 15 commits intoTheochemUI:mainfrom Dec 22, 2025
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to display matrix values on failure
Also correctly pass total charge and spin multiplicity
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Here is the built documentation from this pull request: documentation.zip, you can view it locally by unzipping |
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by introducing state for the calculator.
Note that this is now a bit flimsy since the calculator should not be used by another system but this is kind of implicit in EON runs anyway.