Lammps Python Packages

lammps

LAMMPS unofficial Python wheels on PyPi, `pip install lammps`

kim-property

KIM-PROPERTY utility module

log-lammps-reader

Log LAMMPS Reader is a high-performance Rust library and Python extension for reading LAMMPS log files and converting them into DataFrames using the Polars library. This project leverages PyO3 to create a Python module that interfaces with Rust code, ensuring both speed and efficiency.

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

pyiron-atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

moltemplate

A general cross-platform text-based molecule builder for LAMMPS

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

atomistics

Interfaces for atomistic simulation codes and workflows

pylammpsmpi

Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based on executorlib

lammps-step

A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.

calphy

A Python library and command line interface for automated free energy calculations

lammpsio

Python tools for working with LAMMPS files

pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

gemdat

Python toolkit for molecular dynamics analysis

oxiphysics

Unified physics engine written in Rust, aiming to replace Bullet, OpenFOAM, LAMMPS, and CalculiX.

longbow

Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.

dftfit

Interatomic potential creating using DFT training data.

emc-pypi

Python interface for Enhanced Monte Carlo (EMC)

radonpy-pypi

RadonPy is a Python library to automate physical property calculations for polymer informatics.

phonolammps

LAMMPS interface for phonon calculations using phonopy

pytim

a python package for the interfacial analysis of molecular simulations

lammps-logfile

Tool to read a logfile produced by LAMMPS into a pandas dataframe with a get_log("log.lammps")-function providing the log data.

deepmd-kit-cu11

A deep learning package for many-body potential energy representation and molecular dynamics

aces

A python framework for computational physics numerical experiments.