Redox Potential

5-30 minutesPaperCodeProduction Ready

Reduction and oxidation potential prediction

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_pass_xtb_gfn2_redox_energy
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 redox-potential runner/QM SIF/artifacts. xTB supports required charge/unpaired/solvent energy modes, but shared python312_slim is not the right runtime. Kept Smoke Pending pending shared QM/xTB SIF smoke. 2026-07-05 18:35 +08:00 backend re-audit: no staged redox runner/QM SIF/artifacts found and no real runner/API artifacts; no direct Slurm scientific 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. Neutral/cation/anion water GFN2-xTB benchmark produced finite vertical oxidation/reduction energy differences plus summary.json/results.csv/out artifacts. 2026-07-08T12:17:28+08:00: Production Ready promotion: backend runner API job 65a29c5252b5 / Slurm job 551 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 neutral/cation/anion water benchmark produced finite vertical oxidation 18.426131677831087 eV and reduction -8.59622216024232 eV.