FAIRmat-NFDI / nomad-simulations / 26761999522
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add local coupled cluster (#365)

* add local coupled cluster: first iteration

* scientific and semantic cleanup

* add local coupled cluster workflow

* add HFLocalCC

* add local correlation to MP2 as well

* name assembly for perturbation and coupled cluster

* determinant fix

* fix docs

* semantic cleanup

* fix the CC workflows

* restructure

* fix verticals

* fix docs again ..

* rearrange standalone helper

* docs integrity

* fix potential type error in LocalCCWorkflow

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

* fix logged event

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

* fix logged event

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

* update mermaid diagram

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

* fix mermaid diagram inheritance issue for HFLocalCCWorkflow

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

* fix beyond hf diagram

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

* ruff

* fix docs again

* allow flexible units in threshold taxonomy

* rm orbitals ref

* rm orbital_localization_ref

* Schönheitsreparaturen

---------

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

275 of 282 new or added lines in 7 files covered. (97.52%)

9468 of 11072 relevant lines covered (85.51%)

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Jobs
ID Job ID Ran Files Coverage
1 26761999522.1 129
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2 26761999522.2 129
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3 26761999522.3 129
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Source Files on build 26761999522