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Re-introduce HOMO-LUMO gap check #25

Merged
merged 5 commits into from
Sep 4, 2024
Merged

Re-introduce HOMO-LUMO gap check #25

merged 5 commits into from
Sep 4, 2024

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marcelmbn
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  • reintroduce check for HL gap at the end of the refinement step
  • RefineConfig entry for the corresponding threshold (using the engine in the refinement step)

@marcelmbn marcelmbn added the enhancement New feature or request label Sep 4, 2024
@marcelmbn marcelmbn self-assigned this Sep 4, 2024
@marcelmbn marcelmbn merged commit 741772d into grimme-lab:main Sep 4, 2024
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@marcelmbn marcelmbn deleted the feat/check_for_gap branch September 4, 2024 08:10
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@thfroitzheim thfroitzheim Awaiting requested review from thfroitzheim

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