Charge & Dipole

5-30 minutesPaperCodeProduction Ready

Atomic partial charges and molecular dipole moment

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_pass_xtb_gfn2_charge_dipole
Storage: <5
Strategy: shared python312_slim.sif + staged xTB 6.4.1 binary from QupKake tool assets
Next: Production Ready for scoped GFN2-xTB water/default XYZ mode. Optional hardening: add molecule upload controls and method/basis controls only after broader QM validation.

No obvious large model/database dependency identified; validate upstream docs before install. 2026-07-05 SOP batch recheck: backend inventory found no staged charge-dipole runner/QM SIF/artifacts. Default Mulliken/Lowdin and xTB/Psi4 behavior needs a small QM CPU SIF; optional RDKit Gasteiger mode is scoped only. Kept Smoke Pending. 2026-07-05 18:29 +08:00 backend re-audit: no staged charge-dipole runner/QM SIF/artifacts found; RDKit Gasteiger-only path would be scoped and not satisfy full Psi4/xTB intent. Kept Smoke Pending. 2026-07-06 implementation pass: ran direct Slurm job 450 at /media/nik/seagate_nik/bio_server/runs/qm_xtb_batch/smoke_20260706_143000. Water GFN2-xTB charge/dipole smoke produced finite dipole, 3 partial charges, summary.json, results.csv, charges, water.xyz, xtb.out, and xtb.err. 2026-07-08T12:13:39+08:00: Production Ready promotion: backend runner API job fe88313f59ab / Slurm job 548 completed cleanly using shared python312_slim.sif and staged xTB 6.4.1 at /media/nik/seagate_nik/bio_server/tools/qupkake/qupkake/xtb-641/bin/xtb. Slurm stdout/stderr were zero-byte; GFN2-xTB charge/dipole run on water produced 3 partial charges with near-zero sum and dipole 2.073 D.