Electrostatic Potential

5-30 minutesPaperCodeProduction Ready

Molecular electrostatic potential surface and Politzer analysis

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_pass_psi4_cubeprop_esp
Storage: <5
Strategy: shared Psi4 1.9.1 CPU SIF at /media/nik/seagate_nik/bio_server/containers/shared/psi4_1.9.1.sif
Next: Production Ready for scoped Psi4 water/default molecule mode. Optional hardening: expose uploaded molecule geometry and method/basis/state controls in the UI.

No obvious large model/database dependency identified; validate upstream docs before install. 2026-07-05 SOP batch recheck: backend inventory found no staged electrostatic-potential runner/QM SIF/artifacts. Psi4 supports ESP cube/grid generation, but a small QM SIF and direct Slurm smoke are missing. Kept Smoke Pending. 2026-07-05 18:29 +08:00 backend re-audit: no staged ESP source/container/artifacts/runner or object-store API/Slurm artifacts found. Kept Smoke Pending. 2026-07-06 17:45 +08:00 direct Slurm smoke passed. Job 465, run /media/nik/seagate_nik/bio_server/runs/electrostatic-potential/smoke_20260706_174500. Built/reused shared Psi4 1.9.1 SIF from docker://psi4/psi4:1.9.1. Water HF/cc-pVDZ cubeprop produced nonempty ESP.cube and Dt.cube plus summary.json/results.csv/logs. Sanity: 107912 grid points, ESP min -0.0973684, max 53.8592, mean 0.033095797646522485. Promote to Runner Adapter Pending; API/runner wiring remains next. 2026-07-08T12:55:51+08:00: Production Ready promotion: backend runner API job c92c40760527 / Slurm job 558 completed using the shared Psi4 1.9.1 SIF and absolute /opt/conda/bin/python interpreter. Slurm stderr was zero-byte; Slurm stdout only contained Psi4 thread/memory banner lines; Psi4 1.9.1 HF/cc-pVDZ cubeprop on water produced ESP/DENSITY cubes with 107,912 finite grid points, ESP min -0.0973684, max 53.8592, mean 0.033095797646522485.