Lammps Python Packages

lammps

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

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.

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.

atomistics

Interfaces for atomistic simulation codes and workflows

oxiphysics

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

pylammpsmpi

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

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

lammps-step

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

moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

calphy

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

lammpsparser

Parser for LAMMPS input and output files.

lammpsio

Python tools for working with LAMMPS

gemdat

Python toolkit for molecular dynamics analysis

kim-property

KIM-PROPERTY utility module

pytim

a python package for the interfacial analysis of molecular simulations

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.

pyiron-lammps

Parser for LAMMPS input and output files.

radonpy-pypi

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

pyiron

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

dftfit

Ab-Initio Molecular Dynamics Potential Development

aces

A wrapper for many computational codes of thermal conductivity

emc-pypi

Python interface for Enhanced Monte Carlo (EMC)

aiida-lammps

AiiDA plugin for the LAMMPS code