Add native cube generator backed by GauXC OrbitalEvaluator#461
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Replace PySCF cubegen with a native C++ implementation that uses GauXC's OrbitalEvaluator for MO and density evaluation on cube grids, and GauXC's write_cube for file output. This eliminates: - The vendored gauxc-private/ header (no longer needed — OrbitalEvaluator is the public API for point-set evaluation) - 600+ lines of hand-rolled collocation batching, GEMM, and text formatting code (all now in GauXC upstream) GauXC pin bumped to ConradJohnston/GauXC@10f59a8 which includes OrbitalEvaluator with shell screening, pipelined collocation+GEMM, CubeGrid-native overloads, and parallel cube writer.
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Summary
Adds a native C++ cube file generator backed by GauXC's
OrbitalEvaluator, replacing the PySCF subprocess call for orbital and density visualization.What changed
CubeGenerator— thin wrapper that converts QDKBasisSet/Structureto GauXC types and delegates toGauXC::OrbitalEvaluator+GauXC::write_cube.OrbitalEvaluatorwith shell screening, pipelined collocation+GEMM, and parallel cube writer.gauxc-private/directory is no longer needed.API (unchanged from v1)
Performance (vs PySCF cubegen, cc-pVDZ, 208-core EPYC)
Follow-ups
backend="native"dispatch (separate PR)