Spin State Energies

5-30 minutesPaperCodeProduction Ready

Spin state energy comparison for open-shell systems

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_pass_xtb_gfn2_spin_state
Storage: <5
Strategy: shared python312_slim.sif + staged xTB 6.4.1 binary from QupKake tool assets
Next: Production Ready for scoped GFN2-xTB benchmark/default geometry mode. Optional hardening: add uploaded geometry controls and solvent/method settings 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 spin-state runner/QM SIF/artifacts. Psi4/xTB can support scoped spin-state energy tables, but no direct smoke exists. Kept Smoke Pending. 2026-07-05 18:35 +08:00 backend re-audit: no staged spin-state runner/QM SIF/artifacts found and no direct Slurm smoke evidence. Kept Smoke Pending. 2026-07-06 implementation pass: ran direct Slurm job 451 at /media/nik/seagate_nik/bio_server/runs/qm_xtb_tail/smoke_20260706_144500. O2 singlet/triplet GFN2-xTB UHF benchmark produced finite spin-state energy difference plus summary.json/results.csv/out artifacts. 2026-07-08T12:17:28+08:00: Production Ready promotion: backend runner API job fb390a3b5ddd / Slurm job 553 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 O2 singlet/triplet benchmark produced finite triplet-minus-singlet difference 1.652908476686206 kcal/mol.