httk.atomistic.precision_entries

Serving how precisely a structure’s numbers were stated.

OPTIMADE standardises nothing about data precision — the only standard_uncertainty in its structures definition is CODATA metadata inside a unit definition — so these are database-specific properties described by the published definitions in httk_definitions.

Serving them matters because a consumer choosing a matching tolerance or a symmetry symprec otherwise has to guess. With these two values it can derive one, exactly as structure_tolerance() does locally.

Attributes

PRECISION_PROPERTY_KEYS

Functions

precision_definitions(→ dict[str, ...)	The vendored precision definitions, keyed by their served name.
precision_properties(→ dict[str, Any])	How precisely this structure's coordinates and cell were stated.

Module Contents

httk.atomistic.precision_entries.PRECISION_PROPERTY_KEYS: dict[str, str]

httk.atomistic.precision_entries.precision_definitions() → dict[str, httk.core.PropertyDefinition]

The vendored precision definitions, keyed by their served name.

httk.atomistic.precision_entries.precision_properties(structure: Any) → dict[str, Any]

How precisely this structure’s coordinates and cell were stated.

Both are null for a structure that does not say — one built by hand, or read from a source that does not write its numbers to a definite number of digits. That is the honest answer, and it is distinguishable from a claim of exactness.

Rendered as floats, since that is what a JSON consumer will use them as; they are held exactly on the structure itself.