H-Bond Strength

5-30 minutesPaperCodeProduction Ready

Per-site hydrogen bond donor and acceptor strength prediction

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_pass_xtb_gfn2_hbond_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 h-bond-strength runner/xTB SIF/artifacts. Local slug maps to Tamarind type hbond-strength and should share the xTB/QM CPU SIF. Kept Smoke Pending. 2026-07-05 18:29 +08:00 backend re-audit: no staged h-bond-strength runner/QM SIF/artifacts or object-store job spec found; local slug requires h-bond-strength to hbond-strength mapping. 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. Water dimer/monomer GFN2-xTB benchmark produced finite interaction energy plus summary.json/results.csv/out artifacts. 2026-07-08T12:17:28+08:00: Production Ready promotion: backend runner API job a311734ad53f / Slurm job 550 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 water dimer/monomer benchmark produced finite interaction energy 11.201265996994932 kcal/mol.