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Chemistry / QM algorithm research backlog

Status: Active
Vertical: chem
Registry: QM family ids 401–432 in algo_registry.json
Implement loop: sim-p2-qm-dft-scf on cursor/sim-algo-plan-loop

todos:

  • id: chem-r0-sota-survey content: "Gaussian/ORCA/Psi4/PySCF minimal workflows; map to QM registry 401–432" status: completed study_only: true

  • id: chem-r1-basis-size-scaling content: "STO-3G vs larger basis — cost/accuracy table for stub SCF" status: completed study_only: true

  • id: chem-r2-dft-scf-gap content: "sim-chem-research: pending plan todo chem-r2-dft-scf-gap — gap orchestrator" status: pending handoff_implement: sim-p2-qm-dft-scf

  • id: chem-r3-package-placement content: "sim-chem-research: pending plan todo chem-r3-package-placement — gap orchestrator" status: pending study_only: true

Agent instructions

  • One todo per loop iteration (sim-algo-research-plan-loop.py).
  • Agent: numerics_researcher (or autoresearch when novel: true).
  • Gates: SIM_RESEARCH_VERTICAL=chem ./scripts/sim-algo-research-gates.sh (study-only default until tier-2 QM bench exists).
  • Deliverable: docs/numerics/studies/YYYY-MM-DD-<todo-id>.md.
  • Push branch cursor/sim-chem-research-loop every iteration.