httk.atomistic.symmetry.symop_key

Canonical keys for complete space-group operation sets.

Functions

symop_key_v1(operations)

Return the cross-repository v1 SHA-256 key for complete symmetry operations.

Module Contents

httk.atomistic.symmetry.symop_key.symop_key_v1(operations)

Return the cross-repository v1 SHA-256 key for complete symmetry operations.

This mirrors data-generators/generate_basics_hall.py:2957: serialize each full (centering-folded) operation as its integer 3x3 rotation and translation reduced modulo one, deduplicate and lexically sort the serializations, then hash their pipe-join as UTF-8. The p_1 first record keys to 63dbcdb54bd5d8c35ce8ae32cb34369717b95ee5d3c49dba36f5bbf9bc800048.

Parameters:

operations (collections.abc.Iterable[httk.atomistic.symmetry.affine_operation.AffineOperation | collections.abc.Mapping[str, Any]]) – Exact affine operations or vendored affine-operation records.

Returns:

The canonical v1 lowercase SHA-256 hexadecimal key.

Raises:

ValueError – If a rotation coefficient is not an exact integer.

Return type:

str