dft.periodic_phonon_persistence

Portable no-pickle persistence for periodic phonon force samples.

import mlx_atomistic.dft.periodic_phonon_persistence

Functions

read_periodic_phonon_samples

def read_periodic_phonon_samples(path: str | Path, plan: PeriodicDisplacementPlan) -> PeriodicPhononSampleSet

Load and validate a no-pickle periodic phonon sample collection.

Parameters

Name	Type	Default	Description
path	str | Path		Existing sample NPZ path.
plan	PeriodicDisplacementPlan		Exact displacement plan expected by the artifact.

Returns

• PeriodicPhononSampleSet — Immutable partial or complete central-force sample collection.

Raises

• TypeError — If plan has an unsupported type.
• ValueError — If schema, inventory, dtypes, shapes, values, or identity are invalid.

write_periodic_phonon_samples

def write_periodic_phonon_samples(path: str | Path, plan: PeriodicDisplacementPlan, samples: PeriodicPhononSampleSet) -> Path

Atomically publish a partial or complete phonon sample collection.

Parameters

Name	Type	Default	Description
path	str | Path		Previously absent destination NPZ path.
plan	PeriodicDisplacementPlan		Exact displacement plan bound by samples.
samples	PeriodicPhononSampleSet		Immutable central-force sample collection.

Returns

• Path — Resolved published path.

Raises

• FileExistsError — If the destination already exists.
• TypeError — If plan or samples use unsupported types.
• ValueError — If sample and plan identities differ.