ENH: skip spin-projection expansion - #382
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grayson-helmholz wants to merge 2 commits into
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grayson-helmholz wants to merge 2 commits into
grayson-helmholz wants to merge 2 commits into
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redeboer
added this pull request to stack #386
September 15, 2026 14:29
redeboer
self-requested a review
September 15, 2026 14:41
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⚙️ Enhancements
create_qn_problem_sets()takes aspin_projectionsargument. Withspin_projections=False, the Cartesian expansion over the spin-projection combinations of the initial and final state is never generated, instead of being generated and then discarded. The result is the same as passing the collection throughstrip_spin_projections(), but it avoids building the combinations in the first place, which dominates the cost for reactions with several spin-carrying states. Combining it withmerge_spin_projections=Trueis rejected with aValueError, because there is nothing left to merge.create_initial_facts()andcreate_problem_sets()expose the same switch asexpand_spin_projections. When it is off,create_initial_facts()returns a singleInitialFactsin which every external state has its spin projection set toNone.📝 Documentation
usage/qn-transitions, which walks through solving a reaction at thefind_qn_transitions(), and reading the resultingQNTransitions.QNTransitionis registered in the Sphinx configuration so that it renders as a type alias in the API pages.Squash commit messages