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dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method
GNU Lesser General Public License v3.0
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Fix bug when parsing occupations #78

Closed vanderhe closed 6 months ago

vanderhe commented 6 months ago

While the maximum value for the principle quantum number is set to be $7$, it is not handled correctly as upper bounds are excluded.

Presumably fixes #77.