AUDIT F11 follow-up: support solvent in geometry_opt with required final single point - #122

Merged

jonathanschultzNU merged 6 commits into

mainfrom

claude/code-review-t1ji0e

Sep 9, 2026

Commits on Sep 7, 2026

fix(slurm): support solvated Geometry Opt in the batch worker (audit additional concerns)

NCCU-Schultz-Lab
and
claude
committed
2fbfc21
fix(tddft): stop requiring every TD root to converge, and don't punish missing per-root data (audit additional concerns)

NCCU-Schultz-Lab
and
claude
committed
84dbba1
fix(history): stop blaming the SCF for a CC/TD/Hessian-only failure on saved-result cards (audit additional concerns)

NCCU-Schultz-Lab
and
claude
committed
b41722a
perf(cube): cache per-element ECP core-electron lookups in infer_charge_and_spin (audit additional concerns)

NCCU-Schultz-Lab
and
claude
committed
ccddaf1

Commits on Sep 9, 2026

fix(ci): satisfy mypy's no-any-return on the ECP core-electron cache

NCCU-Schultz-Lab
and
claude
committed
a5b7263
fix(cube): restore exception safety around the hoisted pyscf.gto import

NCCU-Schultz-Lab
and
claude
committed
f1bed2a