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Random integer in element_composition range #97

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merged 3 commits into from
Dec 16, 2024

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marcelmbn
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Before

Only correction of the atom list toward the lower (happened 99 % of the time) or lower limit.

Now

Take a random integer in the desired range so that the whole range is covered.

…eger in the desired range is taken

Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
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Fixes #93 and #76, @gasevic.

Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
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@jonathan-schoeps I guess you have to approve again as there is an additional merge commit on top

@marcelmbn marcelmbn merged commit 433bcff into grimme-lab:main Dec 16, 2024
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@marcelmbn marcelmbn deleted the feat/random_occurrence branch December 16, 2024 09:35
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Wildcard in element_composition probably not working correctly Change the handling of element_composition
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