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Nics #166

Merged
merged 10 commits into from
Nov 21, 2024
Merged

Nics #166

merged 10 commits into from
Nov 21, 2024

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cpignedoli
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Added workchain to compute NICS.
More options to follow after app adoption

eimrek
eimrek approved these changes Nov 21, 2024
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@eimrek eimrek left a comment •
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Works well! tested with anthracene, got values -26, -34, -26, which is very reasonable.

Note: the tests should be fixed! but currently looks like they also fail on main

@cpignedoli cpignedoli merged commit fb7525e into master Nov 21, 2024
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@cpignedoli cpignedoli deleted the nics branch November 21, 2024 22:01
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@eimrek eimrek eimrek approved these changes

@yakutovicha yakutovicha Awaiting requested review from yakutovicha

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@cpignedoli @eimrek