Fixing additional arguments for xtb wrapper#36
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Signed-off-by: Christoph Plett <plett@faccts.de>
stgeo
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Apr 22, 2026
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Looks good to me! Silly argument parser...
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For the
xtbpackage, not all additional command-line arguments (e.g., specifying a solvation model) can be passed before the structure input.This PR changes the argument order so that additional command-line arguments are appended after the structure input.