httk.atomistic.entries.structures
=================================

.. py:module:: httk.atomistic.entries.structures

.. autoapi-nested-parse::

   Project atomistic structures onto the neutral OPTIMADE entry-provider contract.



Classes
-------

.. autoapisummary::

   httk.atomistic.entries.structures.StructureEntry
   httk.atomistic.entries.structures.StructureEntryProvider


Module Contents
---------------

.. py:class:: StructureEntry

   Define the non-instantiable OPTIMADE structure entry family.


   .. py:attribute:: type
      :value: 'structures'



   .. py:attribute:: definition_id
      :value: 'https://schemas.optimade.org/defs/v1.3/entrytypes/optimade/structures'



   .. py:method:: entry_type_definition()
      :classmethod:


      Load the standard structure definition with atomistic extensions.

      :return: The extended OPTIMADE ``structures`` definition.



.. py:class:: StructureEntryProvider(entries, *, extra_definitions = None, properties = None)

   Bases: :py:obj:`httk.core.EntryProvider`


   Serve complete OPTIMADE v1.3 structure records from atomistic structures.

   A mapping keeps the convenient ``{"example": structure}`` form and its explicit
   served ids. An iterable of natural structures uses each representation's structural
   content id. Entry metadata lives on the structures themselves.

   Custom properties may extend the schema, but standard OPTIMADE fields are a pure
   projection of the entry and structure and cannot be replaced by custom values.

   :param entries: Entries keyed by explicit ids, or entries whose ids are derived from their
       representations; explicit entries may be ``None``.
   :param extra_definitions: Additional property definitions to expose.
   :param properties: Per-entry custom property values validated against the definition.


   .. py:method:: entry_types()

      Return the structure entry type served by this provider.

      :return: The ``structures`` entry-type definition.



   .. py:method:: property_keys(entry_type)

      Map served structure properties to storage keys.

      :param entry_type: The entry type to inspect.
      :return: Served-property to storage-key mappings.
      :raises KeyError: If ``entry_type`` is not ``structures``.



   .. py:method:: records(entry_type)

      Project the provider's structures into OPTIMADE records.

      ``None`` entries produce rows with null structure properties.

      :param entry_type: The entry type to project.
      :return: The projected records.
      :raises KeyError: If ``entry_type`` is not ``structures``.