httk.atomistic.entries.charge

Serving an explicitly assigned structure charge.

Attributes

CHARGE_PROPERTY_KEYS

Functions

charge_definitions()	Load the vendored structure-charge property definition.
charge_properties(structure)	Project an explicitly assigned structure charge.

Module Contents

httk.atomistic.entries.charge.CHARGE_PROPERTY_KEYS: dict[str, str]

httk.atomistic.entries.charge.charge_definitions()

Load the vendored structure-charge property definition.

Returns:

The definition keyed by _httk_charge.

Return type:

dict[str, httk.core.PropertyDefinition]

httk.atomistic.entries.charge.charge_properties(structure)

Project an explicitly assigned structure charge.

Parameters:

structure (Any) – The structure to project, or None for an empty entry.

Returns:

The top-level _httk_charge value, preserving an unstated charge as None.

Return type:

dict[str, float | None]