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Fix orca - #265

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ndaelman-hu merged 2 commits into
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fix-nightly
Oct 9, 2026
Merged

ndaelman-hu merged 2 commits into
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fix-nightly

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@ladinesa

@ladinesa ladinesa commented Oct 9, 2026 •

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Approved. #527 merges in first, then this one. Pls, also remove the m_def.

Comment thread src/nomad_simulation_parsers/schema_packages/orca.py Outdated
Comment thread src/nomad_simulation_parsers/parsers/orca/parser.py Outdated
@ndaelman-hu

ndaelman-hu commented Oct 9, 2026 •

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Verified in the Area C distro with nomad-simulations on FAIRmat-NFDI/nomad-simulations#527 and the large fixtures enabled: ORCA 76 passed, full parser suite 1503 passed, 246 skipped. Against nomad-simulations develop alone, the large_fixture CASCI/NEVPT2 test still fails with AttributeError: relativity, which the PR CI does not run.

Please also add Closes #262 to the description.

… TODO

- `ModelMethodElectronic.relativity` is typed `RelativityModel`, so `m_def=` has no effect
- the TODO asked for mapper support of the single-subsection target this PR now uses
- format `get_relativity_model` signature on one line (ruff)
@ndaelman-hu
ndaelman-hu merged commit 9c5feb4 into develop Oct 9, 2026
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@ladinesa
ladinesa deleted the fix-nightly branch October 10, 2026 09:59
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2 participants