xtalforge

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Provenance ​

xtalforge_core::Provenance records the xtalforge version, operation, options, input SHA-256 digests, data bundle versions, seed and an optional timestamp. with_input_bytes hashes the input; attach stores the record under the provenance structure metadata key; from_structure reads it back.

xtalforge_io::provenance(text) extracts a record from CIF tags/comments, extxyz xtalforge_provenance= comment pairs, project files or a structure JSON document. The writers embed it automatically when the structure carries the metadata.

bash
xtalforge provenance result.cif

The command prints JSON with --json or a short version/digest summary.

Parity key: provenance.

The schema constants are PROVENANCE_SCHEMA_VERSION and PROVENANCE_METADATA_KEY; ProvenanceInput carries an optional name and a SHA-256 digest, and sha256_hex hashes bytes for callers that need the same digest without building a record.