eon.lammps_bundle

Pack and inspect eOn LAMMPS run-input bundles (.eonlpb).

The bundle is a single self-contained file that holds in.lammps plus every file the run needs (pair_coeff data, custom pair_style .so plugins, KIM tables, read_data inputs, shell helpers, …). The client-side reader in client/potentials/LAMMPS/LammpsBundle.{h,cpp} extracts the bundle to a per-instance scratch dir and pins liblammps’s working directory there, so the eonclient CWD no longer matters for LAMMPS file lookups.

Format (all little-endian): [0..7] magic : b”EONLPB1\0” (8 bytes) [8..15] m_len : uint64 (manifest length in bytes) [16..] manifest : JSON UTF-8 (m_len bytes) […] bodies : concatenated file contents in manifest order

Manifest schema: {“files”: [{“name”: “in.lammps”, “size”: 1234}, {“name”: “Pd.eam.alloy”, “size”: 56789}]}

Usage::

python -m eon.lammps_bundle pack potfiles/ bundle.eonlpb
python -m eon.lammps_bundle list bundle.eonlpb

Module Contents

Classes

BundleEntry

Functions

pack	Pack every regular file under source_dir into bundle_path.
read_manifest	Parse the magic + manifest from a bundle and return its entry list.
main

Data

MAGIC
HEADER_LEN

API

eon.lammps_bundle.MAGIC

b’EONLPB1\x00’

eon.lammps_bundle.HEADER_LEN

None

class eon.lammps_bundle.BundleEntry

name: str

None

size: int

None

eon.lammps_bundle.pack(source_dir: str | os.PathLike, bundle_path: str | os.PathLike) → pathlib.Path

Pack every regular file under source_dir into bundle_path.

Refuses to pack a directory that does not contain in.lammps – the client treats a bundle without it as a configuration error. Returns the absolute path of the written bundle.

eon.lammps_bundle.read_manifest(bundle_path: str | os.PathLike) → list[eon.lammps_bundle.BundleEntry]

Parse the magic + manifest from a bundle and return its entry list.

eon.lammps_bundle.main(argv: list[str] | None = None) → int