httk.atomistic.entries¶

Submodules¶

Attributes¶

PRECISION_PROPERTY_KEYS

Functions¶

`load_httk_definitions`(names)	Load vendored property definitions by served name.
`precision_definitions`()	Load the vendored coordinate and basis precision definitions.
`precision_properties`(structure)	Project the stated coordinate and basis precision.

Package Contents¶

httk.atomistic.entries.load_httk_definitions(names)[source]¶

Load vendored property definitions by served name.

Each document is loaded verbatim, $id included. Note that a definition’s own x-optimade-definition.name stays the unprefixed name it was published under, which will differ from the prefixed name httk serves it as — that is correct, and rewriting a published document to match a local naming choice would defeat the point of pointing at it.

Parameters:: names (collections.abc.Mapping[str, str]) – A map from served property name to vendored definition stem.
Returns:: The loaded definitions keyed by served property name.
Return type:: dict[str, httk.core.PropertyDefinition]

httk.atomistic.entries.PRECISION_PROPERTY_KEYS: dict[str, str][source]¶

httk.atomistic.entries.precision_definitions()[source]¶

Load the vendored coordinate and basis precision definitions.

Returns:: Definitions keyed by their served names.
Return type:: dict[str, httk.core.PropertyDefinition]

httk.atomistic.entries.precision_properties(structure)[source]¶

Project the stated coordinate and basis precision.

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.

Parameters:: structure (Any) – The structure to project, or None for an empty entry.
Returns:: The _httk_coordinate_precision and _httk_basis_precision values.
Return type:: dict[str, Any]