httk.optimade.schema.trajectories

The trajectories entry type, derived from the structures properties.

A trajectories entry describes an ordered sequence of structures (frames). Every structures property (other than id and type) is reused with an extra leading dim_frames dimension so it can vary per frame; that leading dimension is declared compactable (constant) so a server MAY send a single value when the property is constant across frames (see the specification sections “Trajectories Entries” and “Compact list representation”). Two trajectory-specific properties, nframes and reference_frames, are added.

The source structures properties are taken from a supplied EntryTypeDefinition (its PropertyDefinition objects, reduced to the simplified dialect); this module produces the simplified {"description", "properties"} dialect, which a caller turns into a full trajectories EntryTypeDefinition via entry_type_definition_from_simple().

Functions

trajectories_entry_info(→ dict[str, Any])

Build the trajectories entry info from named structures properties.

Module Contents

httk.optimade.schema.trajectories.trajectories_entry_info(structure_definition: httk.core.EntryTypeDefinition, structure_properties: collections.abc.Sequence[str]) → dict[str, Any]

Build the trajectories entry info from named structures properties.

structure_definition is the structures EntryTypeDefinition; id and type are copied unwrapped (with type’s description adjusted), every other named structures property is frame-wrapped, and the shared last_modified property plus the trajectory-specific nframes and reference_frames are added. The result is the simplified {"description", "properties"} dialect.