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Fix bug when parsing occupations #78

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merged 1 commit into from
Apr 24, 2024

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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.

@vanderhe vanderhe requested a review from aradi April 24, 2024 15:16
@aradi aradi merged commit c8c5f71 into dftbplus:main Apr 24, 2024
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@vanderhe vanderhe deleted the parserMaxPrincipleQnFix branch April 24, 2024 15:17
by-student-2017 added a commit to by-student-2017/skprogs-v.0.2.1 that referenced this pull request Apr 24, 2024
by-student-2017 added a commit to by-student-2017/skprogs-v.0.2.1 that referenced this pull request Apr 24, 2024
@vanderhe vanderhe added the bugfix Fixes a bug label Apr 25, 2024
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Mismatch between specified total charge and occupations
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