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Basis sets: load orbital-only aggregates (6-31G*, aug-cc-pVDZ, ...) as one whole set (#164)
The composite path assembled 6-31G* from 6-31G.BAS + 6-31GS.BAS at load time and was the source of #164 and its relatives: components sharing an identity so insertGBS() dropped the polarization shell, 6-31G saved as "6-31G*", SP interleaving in the MO ordering. tools/basissets/merge_aggregates.py fills the (until now empty) -AGG.BAS placeholder of the 83 aggregates whose components are all orbital-type .BAS files, per element orbital shells first then auxiliary ones, in the order TGBSConfig::dump() writes them. The loader reads a non-empty placeholder as one basis set named and typed as the aggregate; the file decides, so an older server (empty placeholders) still gets the component path, and an older client still skips "-AGG." files and reads the components, which stay. The 7 aggregates with an ECP component and the fitting sets are left alone. completeGroup() no longer re-adds the components of a stored calculation's aggregate next to the whole set. tests/basisload loads all 129 multi-file aggregates both ways and requires identical shells and identical dump() text (by name and in full); runs the cases against the shipped, poisoned, emptied-placeholder and in-place upgraded libraries. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01A58GUKGuhByHAQG18Q8FPR
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‎data/admin/basissets/3-21GS-AGG.BAS‎

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