pyrevs.utils.yamlutils

Classes

PTDumper

Custom Dumper to handle numpy types and python-specific structures.

Functions

ndarray_representer(→ yaml.nodes.MappingNode)	Convert numpy arrays to a list + metadata for YAML.
tuple_representer(→ yaml.nodes.SequenceNode)	Ensure tuples are preserved as tuples, not lists.
append_trajectory_to_yaml(→ None)	Appends a single trajectory to a YAML file.
load_trajectories_from_yaml(...)	A generator that yields trajectories one by one.

Module Contents

class PTDumper(stream, default_style=None, default_flow_style=False, canonical=None, indent=None, width=None, allow_unicode=None, line_break=None, encoding=None, explicit_start=None, explicit_end=None, version=None, tags=None, sort_keys=True)

Bases: yaml.SafeDumper

Custom Dumper to handle numpy types and python-specific structures.

ndarray_representer(dumper: yaml.SafeDumper, data: numpy.typing.NDArray[numpy.number]) → yaml.nodes.MappingNode

Convert numpy arrays to a list + metadata for YAML.

tuple_representer(dumper: yaml.SafeDumper, data: tuple[Any, Ellipsis]) → yaml.nodes.SequenceNode

Ensure tuples are preserved as tuples, not lists.

append_trajectory_to_yaml(filepath: str, traj_data: dict) → None

Appends a single trajectory to a YAML file.

Each trajectory is its own ‘document’ in the stream.

load_trajectories_from_yaml(filepath: str) → collections.abc.Generator[Any, None, None]

A generator that yields trajectories one by one.

This prevents loading a massive ensemble file into RAM at once.