Macroscopic pKa

5-30 minutesPaperCodeNeed Code Links

Macroscopic acid dissociation constants (pKa)

Readiness

Readiness: Need Code Links
Smoke: not_tested
Artifacts: not_applicable
Production: need_macroscopic_pka_workflow_source
Storage: <5
Strategy: shared python312_slim.sif + tool ext3 overlay
Next: Confirm Tamarind macroscopic pKa workflow source/exact algorithm or map to an existing validated QupKake/PropKa workflow; do not invent a thermodynamic-cycle runner from Psi4 alone.

No obvious large model/database dependency identified; validate upstream docs before install. 2026-07-05 SOP batch recheck: backend inventory found related QupKake/PropKa materials but no staged macroscopic-pka runner/workflow/artifacts. Catalog code link is only Psi4 while the form implies a macroscopic pKa workflow; Psi4 alone does not define that workflow. Reclassified from Smoke Pending to Need Code Links.