Single Point Energy

5-30 minutesPaperCodeProduction Ready

Calculate the electronic energy of a molecule at a fixed geometry

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_pass_xtb_gfn2_single_point
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 Psi4/QM SIF/artifacts/runner. Single-point energy needs a small CPU Psi4 image rather than python312_slim; first smoke should pin a Psi4-supported method before xTB modes. Kept Smoke Pending. 2026-07-05 18:24 +08:00 backend re-audit: no staged QM source/model/database/container/artifacts/runner found and no Psi4/xTB object-store smoke artifacts found. 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 using shared python312_slim.sif plus staged xTB 6.4.1 from /media/nik/seagate_nik/bio_server/tools/qupkake/qupkake/xtb-641. Water GFN2-xTB single-point smoke produced finite total energy, HOMO/LUMO gap, summary.json, results.csv, water.xyz, xtb.out, and xtb.err. 2026-07-08T12:13:39+08:00: Production Ready promotion: backend runner API job d3721f826bd2 / Slurm job 545 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 single-point on water produced finite total energy -5.065772951975 Eh and HOMO-LUMO gap 16.326804387229 eV.