httk.atomistic.entries.trajectories¶

Project trajectories onto the OPTIMADE trajectories entry-provider contract.

Attributes¶

TRAJECTORY_FRAME_MATERIALIZATION_LIMIT

Classes¶

`TrajectoryEntry`	Define the non-instantiable OPTIMADE trajectory entry family.
`TrajectoryEntryProvider`	Serve trajectory metadata and bounded frame projections.

Module Contents¶

httk.atomistic.entries.trajectories.TRAJECTORY_FRAME_MATERIALIZATION_LIMIT = 100¶

class httk.atomistic.entries.trajectories.TrajectoryEntry¶

Define the non-instantiable OPTIMADE trajectory entry family.

type = 'trajectories'¶

definition_id = 'https://schemas.optimade.org/defs/v1.3/entrytypes/optimade/trajectories'¶

classmethod entry_type_definition()¶

Load the trajectory definition with httk extensions.

Returns:: The extended OPTIMADE trajectories definition.
Return type:: httk.core.EntryTypeDefinition

class httk.atomistic.entries.trajectories.TrajectoryEntryProvider(entries, *, extra_definitions=None, properties=None)¶

Bases: httk.core.EntryProvider

Serve trajectory metadata and bounded frame projections.

Native frame lists are materialized only through 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.

Parameters:

entries (collections.abc.Mapping[str, httk.atomistic.models.trajectory.like.TrajectoryLike | None] | collections.abc.Iterable[httk.atomistic.models.trajectory.like.TrajectoryLike]) – Entries keyed by explicit ids, or entries whose ids are derived from their representations; explicit entries may be None.
extra_definitions (collections.abc.Mapping[str, httk.core.PropertyDefinition] | None) – Additional property definitions to expose.
properties (collections.abc.Mapping[str, collections.abc.Mapping[str, Any]] | None) – Per-entry custom property values validated against the definition.

entry_types()¶

Return the trajectory entry type served by this provider.

Returns:: The trajectories entry-type definition.
Return type:: collections.abc.Mapping[str, httk.core.EntryTypeDefinition]

property_keys(entry_type)¶

Map served trajectory properties to storage keys.

Parameters:: entry_type (str) – The entry type to inspect.
Returns:: Served-property to storage-key mappings.
Raises:: KeyError – If entry_type is not trajectories.
Return type:: collections.abc.Mapping[str, str]

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.

Parameters:: entry_type (str) – The entry type to project.
Returns:: The projected records.
Raises:: KeyError – If entry_type is not trajectories.
Return type:: collections.abc.Iterable[collections.abc.Mapping[str, Any]]