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MolarVerse
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Add xtb_fukui_indices: per-atom reactivity via xtb --vfukui
- #123
#123
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galjos
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Jul 13, 2026
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Add xtb_fukui_indices: per-atom reactivity via xtb --vfukui
#123
galjos
merged 2 commits into
main
MolarVerse/ThermoScreening:main
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xtb-fukui-indices
MolarVerse/ThermoScreening:xtb-fukui-indices
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Commits on Jul 13, 2026
Add xtb_fukui_indices: per-atom reactivity via xtb --vfukui
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Add mocked unit tests for xtb_fukui_indices to fix patch coverage
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