Decouple calculation presentation from input files

[mveril]

Summary

Text-mode rustiq run presents the original sources, the normalized request, and the resolved calculation as separate TOML/XYZ blocks. All six blocks use the existing bat renderers:

• Original TOML → bat TOML
• Original XYZ → bat XYZ
• Canonical request TOML → bat TOML
• Canonical request XYZ → bat XYZ
• Resolved TOML → bat TOML
• Resolved XYZ → bat XYZ

The original TOML/XYZ content remains available for copy/paste. Canonical request and resolved blocks are generated from typed scientific state through CLI adapters and toml-spanner. The request preserves HF Auto, requested units, molecular state, basis label, and HF/MP2 options. The resolved view exposes explicit RHF/UHF, Bohr coordinates, effective HF/MP2 settings, and the loaded basis.

Output

Original calculation (TOML source)
  → bat TOML

Original geometry (XYZ source, Angstrom)
  → bat XYZ

Requested calculation (canonical TOML)
  → bat TOML

Requested geometry (canonical XYZ, Angstrom)
  → bat XYZ

Resolved calculation
  Coordinates  Bohr
  HF method    RHF

Resolved configuration (canonical TOML)
  → bat TOML

Resolved geometry (canonical XYZ, Bohr)
  → bat XYZ

Part A of #79. Portable containers and persistence schemas belong to later PRs.

Validation

• cargo fmt --all -- --check
• cargo clippy --workspace --all-targets --all-features -- -D warnings
• Focused CLI copy/paste test with all six blocks routed through bat.

The CLI regression test strips ANSI color sequences before comparing source text and verifies that both canonical TOML/XYZ pairs can be copied to new files and rerun with the same displayed energy.