Add SASA flag to XTB options

JelfsMaterialsGroup / stko

A collection of molecular optimisers and property calculators for use with stk.

https://stko-docs.readthedocs.io/en/latest/

MIT License

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Closed andrewtarzia closed 2 months ago

andrewtarzia commented 5 months ago

$write
   gbsa=true

in _write_detailed_output.