index.md

Authoritative references

These documents remain the sources of truth:

• Molecular and basis-set data sources: provenance and reuse notes for molecular geometries and locally stored basis datasets.

• Command-line reference: shipped commands, principal options, output behavior, and availability boundaries.

• TOML calculation configuration and Nickel studies: runnable inputs linked to the authoritative Nickel defaults and validation below.

• Persistence V1 specification: the portable ZIP/ZIP64 .rustiq contract.

• Calculation JSON schema and batch JSON schema.

• Artifact inspection JSON schema.

• Embedded Nickel schema: input defaults and validation.

• Rustdoc: public Rust API reference.

• CONTRIBUTING.md: contribution requirements.

• CITATION.cff: project citation metadata.

• ROADMAP.md and issues: future work.

The directory-backed local AO ERI cache is disposable, machine-local storage. A portable .rustiq bundle is a deliberate scientific snapshot accessed by the CLI and Rust APIs. A cache directory is not a portable bundle.