lammpsio

lammpsio

Pure Python package for reading and writing LAMMPS data and dump files, with optional HOOMD-blue GSD interconversion. Version 0.9.0. All indexes follow the LAMMPS 1-indexed convention. Per-particle arrays use lazy initialization — accessing a property allocates it; use has_*() methods to check without allocating.

Quick Start

pip install lammpsio
# or: conda install -c conda-forge lammpsio

import lammpsio

# Read a data file
snap = lammpsio.DataFile("atoms.data").read()

# Write a data file
lammpsio.DataFile.create("atoms.data", snapshot)

# Iterate a dump file
for snap in lammpsio.DumpFile("trajectory.lammpstrj"):
    print(snap.step, snap.N)

See references/api_reference.md for complete documentation of Box, Snapshot, DataFile, DumpFile, Topology classes, and LabelMap.