Add raw_weights field to XCTask for pre-partition quadrature weights#189
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awvwgk merged 1 commit intowavefunction91:skalafrom Apr 7, 2026
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Adds a raw_weights vector to XCTask that preserves the original quadrature weights before molecular partition scaling. With this change, neural network functionals can make use of atomic grids for internal integration. The merge and merge_with helpers are updated to propagate raw_weights when present. Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
awvwgk
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Apr 7, 2026
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Adds a
raw_weightsvector toXCTaskthat preserves the original quadrature weights before molecular partition scaling. With this change, neural network functionals can make use of atomic grids for internal integration.The
mergeandmerge_withhelpers are updated to propagateraw_weightswhen present.