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Add further f-block examples - #22

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thfroitzheim merged 5 commits into
grimme-lab:mainfrom
thfroitzheim:add-f
Oct 4, 2026
Merged

thfroitzheim merged 5 commits into
grimme-lab:mainfrom
thfroitzheim:add-f

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Adds a few more f-block examples with lower symmetry and different composition.

Additionally, I updated the CI. Since mctc-lib#135, there are no Cmake tests left for mstore, and I removed the ctest. Alternatively, we have to include the mctc-lib tester as a top-level dependency. The same is true in dftd4, simple-dftd3, ... if we still want to run mctc-lib tests.

- name: Build library (CMake)
run: cmake --build ${{ env.C_BUILD_DIR }}

- name: Run unit tests (CTest)

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Why do we drop the cmake testing?

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There aren't actually any active tests anymore since mctc-lib runs its tests only as a top-level library (mctc-lib#135). This also happens in all other projects using mctc-lib. We can add them back by adding the mctc-lib tester directly.

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thfroitzheim merged commit 1e9db46 into grimme-lab:main Oct 4, 2026
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thfroitzheim deleted the add-f branch October 4, 2026 16:37
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