atompack.hub

Classes

AtompackReader

Read-only view over one atompack file or a lexicographically ordered shard set.

Functions

download(→ pathlib.Path)	Download a single .atp file or shard directory from a Hugging Face repo.
upload(→ Any)	Upload a local .atp file or shard directory to a Hugging Face repo.
open(→ AtompackReader)	Download atompack data from Hugging Face and return a read-only reader.
open_path(→ AtompackReader)	Open a local .atp file or shard directory as a read-only reader.

Module Contents

class atompack.hub.AtompackReader(paths: Sequence[pathlib.Path], databases: Sequence[atompack._atompack_rs.PyAtomDatabase])

Read-only view over one atompack file or a lexicographically ordered shard set.

get_molecule(index: int) → atompack._atompack_rs.PyMolecule

get_molecules(indices: list[int]) → list[atompack._atompack_rs.PyMolecule]

to_ase_batch(indices: list[int] | None = None, *, attach_calc: bool = True, calc_mode: str = 'singlepoint', copy_info: bool = True, copy_arrays: bool = True) → list[object]

close() → None

atompack.hub.download(repo_id: str, path_in_repo: str | None = None, *, revision: str | None = None, repo_type: str = 'dataset', token: str | bool | None = None, cache_dir: str | pathlib.Path | None = None, local_dir: str | pathlib.Path | None = None, local_files_only: bool = False, force_download: bool = False) → pathlib.Path

Download a single .atp file or shard directory from a Hugging Face repo.

atompack.hub.upload(source: str | pathlib.Path, repo_id: str, path_in_repo: str | None = None, *, repo_type: str = 'dataset', revision: str | None = None, token: str | None = None, commit_message: str | None = None, create_repo: bool = True, private: bool = False, use_xet: bool | None = None) → Any

Upload a local .atp file or shard directory to a Hugging Face repo.

By default, large single-shard uploads temporarily disable Xet so the Hub can use multipart LFS upload, which is typically much faster for large compressed .atp files. Pass use_xet=True to force Xet, or use_xet=False to disable it explicitly.

atompack.hub.open(repo_id: str, path_in_repo: str | None = None, *, revision: str | None = None, repo_type: str = 'dataset', token: str | bool | None = None, cache_dir: str | pathlib.Path | None = None, local_dir: str | pathlib.Path | None = None, local_files_only: bool = False, force_download: bool = False) → AtompackReader

Download atompack data from Hugging Face and return a read-only reader.

atompack.hub.open_path(source: str | pathlib.Path) → AtompackReader

Open a local .atp file or shard directory as a read-only reader.