Introduce type hints in the HF backend files - #236
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Co-authored-by: Friederike Schneider <110526409+frieschneider@users.noreply.github.com>
Co-authored-by: Friederike Schneider <110526409+frieschneider@users.noreply.github.com>
frieschneider
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Improves static typing of the Python-facing API. Mostly annotations and stub
regeneration, plus a few interface changes needed to make the generated stub
useful.
C++ / pybind11 interface
arg0,arg1, ...libadcc_src/pyiface/ndarray.hh:NDArray<T, Ndim>, a thinpy::array_t<T>wrapper that carries the dimensionality into the stub
(
numpy.ndarray[tuple[int, int], numpy.dtype[numpy.float64]]) and rejectsarrays of the wrong
ndimat the boundary (data type casts unchanged).py::array/py::tuple/py::listparameters replaced by more specific types that generatemore specific signatures for the stub file. The runtime behavior should not be affected.
Python backends
pyscf,psi4andEriBuilder. Note that a breaking change in the signature ofEriBuilder.compute_mo_eriis introduced.veloxchem: addedget_nuclear_repulsion_energyso the backend remains functional.Additionally, the temporary
libxc-c=7.0.0pin for psi4 is removed again.