Handle valence shell configuration errors more gracefully

dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method

GNU Lesser General Public License v3.0

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Handle valence shell configuration errors more gracefully #66

Closed vanderhe closed 12 months ago

vanderhe commented 1 year ago

The presently quite useless error message issued in the event of misconfiguration of the valence shells hit me just a few days ago. This PR attempts to return a more helpful message instead.