Electronic Properties

5-30 minutesPaperCodeProduction Ready

Frontier orbitals, Fukui indices, and reactivity descriptors

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_pass_xtb_gfn2_electronic_properties
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 electronic-properties runner/QM SIF/artifacts. Form expects QM methods and basis sets, so this should share the Psi4/xTB/RDKit/OpenBabel CPU SIF. Kept Smoke Pending. 2026-07-05 18:29 +08:00 backend re-audit: no staged electronic-properties runner/QM SIF/artifacts found; page expects HOMO/LUMO, Fukui, IP/EA style QM outputs. 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 electronic-properties smoke produced finite total energy and HOMO/LUMO gap with summary.json/results.csv artifacts. 2026-07-08T12:13:39+08:00: Production Ready promotion: backend runner API job b892e1a230d6 / Slurm job 549 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 electronic-properties run on water produced finite HOMO, LUMO, and HOMO-LUMO gap 16.326804387229 eV.