Design and experiment records

These dated records preserve the reasoning, revisions, failed approaches and evidence behind the implementation. They include superseded plans. Use the scientific, operating and reproduction guides for current behavior.

Records retain source quotations, their original line anchors and commit-pinned citations. Routine host-status reports and agent coordination are omitted. Paths and qualification results describe their recorded checkpoint.

Scientific workflow and delivery

1. 001 — Contained upstream inference baseline (13 October 2026)
2. 002 — Prediction from atoms and coordinates (14 October 2026)
3. 003 — NMR API provider: plan, revisions and qualification (18 October 2026; later evidence appended)
4. 004 — Persistent local service and scientific offering (23 October 2026)

Repository checks and engineering practices

• 011 — Repository-check ports and adjudication (14 October 2026)
• 012 — Findings retained from check logs (14 October 2026)
• 013 — Practices: Use, Avoid and Not applicable (16 October 2026)
• 014 — Provider-workflow comparison (18 October 2026)
• 015 — RDKit and multiple geometries (18 October 2026)
• 016 — Tests-first modules and U/A review (18 October 2026)
• 017 — Provider-core plan, ownership and qualification (18 October 2026; later evidence appended)
• 018 — Error-transparency and permission audit (20 October 2026)
• 019 — Docker-backed process logging (23 October 2026)
• 020 — Output verbosity and significant digits (23 October 2026)
• 021 — Portable deployment and persistent scientific runners: architecture, implementation and qualification record (started 23 October 2026)