Added error if dft-d3 is requested for non-skala functionals#90
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Pull request overview
This PR tightens the PySCF integration by preventing DFT-D3 dispersion correction from being requested when SkalaKS is used with a native PySCF functional string (i.e., when load_functional(...) resolves to a plain XC name).
Changes:
- Raise a
ValueErrorinSkalaKSwhenwith_dftd3=Truebut the XC resolves to a native PySCF functional string. - Add a pytest covering the new error behavior for
xc="b3lyp"withwith_dftd3=True.
Reviewed changes
Copilot reviewed 2 out of 2 changed files in this pull request and generated 3 comments.
| File | Description |
|---|---|
src/skala/pyscf/__init__.py |
Adds a guard that rejects DFT-D3 usage for native PySCF functionals in SkalaKS. |
tests/test_pyscf_classes.py |
Adds a unit test asserting the new ValueError is raised for native functionals when DFT-D3 is requested. |
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JensWehner
changed the title
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Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>
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