httk.atomistic.entries.trajectories
===================================

.. py:module:: httk.atomistic.entries.trajectories

.. autoapi-nested-parse::

   Project trajectories onto the OPTIMADE trajectories entry-provider contract.



Attributes
----------

.. autoapisummary::

   httk.atomistic.entries.trajectories.TRAJECTORY_FRAME_MATERIALIZATION_LIMIT


Classes
-------

.. autoapisummary::

   httk.atomistic.entries.trajectories.TrajectoryEntry
   httk.atomistic.entries.trajectories.TrajectoryEntryProvider


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

.. py:data:: TRAJECTORY_FRAME_MATERIALIZATION_LIMIT
   :value: 100


.. py:class:: TrajectoryEntry

   Define the non-instantiable OPTIMADE trajectory entry family.


   .. py:attribute:: type
      :value: 'trajectories'



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



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


      Load the trajectory definition with httk extensions.

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



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

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


   Serve trajectory metadata and bounded frame projections.

   Native frame lists are materialized only through
   :data:`httk.atomistic.entries.trajectories.TRAJECTORY_FRAME_MATERIALIZATION_LIMIT`
   (100) frames. Larger or
   record-backed trajectories still serve the entry, frame count, references,
   and null frame properties. Recover their frame data by re-reading the original source
   files or the JSONL container; partial-data serving is planned.

   :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 trajectory entry type served by this provider.

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



   .. py:method:: property_keys(entry_type)

      Map served trajectory 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 ``trajectories``.



   .. py:method:: records(entry_type)

      Project trajectories into OPTIMADE records.

      Native frame lists are served only for trajectories up to the materialization limit;
      larger and record-backed trajectories serve null frame properties.

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