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Atom Blocking of QCUP#158

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ryanmrichard merged 2 commits intomasterfrom
atom_blocked_uq
Mar 16, 2026
Merged

Atom Blocking of QCUP#158
ryanmrichard merged 2 commits intomasterfrom
atom_blocked_uq

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Description
This PR adds two modules. The first sets the uncertainty to an atom quartet to the average of that quartet ignoring permutational symmetry. The second does the same thing, but obeys permutational symmetry.

TODOs
None. R2g.

@ryanmrichard ryanmrichard self-assigned this Mar 14, 2026
@ryanmrichard ryanmrichard merged commit f448338 into master Mar 16, 2026
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@ryanmrichard ryanmrichard deleted the atom_blocked_uq branch March 16, 2026 14:56
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🚀 [bumpr] Bumped!
New version:v0.0.47
Changes:v0.0.46...v0.0.47

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2 participants