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Bug fix: Hydrogen and organic elements were ignored by the forbidden_elements #31

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merged 8 commits into from
Sep 11, 2024
Merged

Bug fix: Hydrogen and organic elements were ignored by the forbidden_elements #31

merged 8 commits into from
Sep 11, 2024

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  • Distinct functions for adding hydrogens and organic atoms were unaffected by the config. Changed now.
  • GenerateConfig entries for element_composition and forbidden_elements can now handle empty strings
  • some more tests to detect edge cases

@marcelmbn marcelmbn added bug Something isn't working invalid This doesn't seem right labels Sep 11, 2024
@marcelmbn marcelmbn added this to the v1.0.0 milestone Sep 11, 2024
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update CHANGELOG.md
d844b11 
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn marcelmbn self-assigned this Sep 11, 2024
jonathan-schoeps
jonathan-schoeps approved these changes Sep 11, 2024
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Looks Good

@marcelmbn marcelmbn merged commit 6b5928f into grimme-lab:main Sep 11, 2024
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@marcelmbn marcelmbn deleted the fix/forbidden_elem branch September 11, 2024 12:52
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@jonathan-schoeps jonathan-schoeps jonathan-schoeps approved these changes

@thfroitzheim thfroitzheim Awaiting requested review from thfroitzheim

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@marcelmbn marcelmbn

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