CHEM-3200 Lab 2 findings: SCF robustness, RKS/UKS labeling, batch serialization gaps, SLURM CLI + checkpoint/resume - #118

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jonathanschultzNU merged 5 commits into

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claude/quantui-lab2-improvements-no3hwc

Sep 7, 2026

Commits on Sep 6, 2026

Add shared SCF-rescue helper; wire into all nine kernel() call sites (M-SCF-ROBUST)

NCCU-Schultz-Lab
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claude
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ccb4ed5
Label RKS/UKS in every result card; fix batch Mulliken/dipole + Molden UHF gaps

NCCU-Schultz-Lab
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claude
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37b4077
Add "quantui submit" CLI; make estimate_slurm_resources() FREQ_PARALLEL-aware

NCCU-Schultz-Lab
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claude
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b1dfc30
Wire checkpoint/resume into the batch worker (M-CLUSTER2 CL2.8)

NCCU-Schultz-Lab
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claude
committed
8136372

Commits on Sep 7, 2026

Fix Windows CI failure: fake pyscf's parent package, not just its scf submodule
NCCU-Schultz-Lab
committed
9c98cd7