Lammps Python Packages

lammps

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

kim-property

KIM-PROPERTY utility module

deepmd-kit

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

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.

pyiron-atomistics

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

moltemplate

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

oxiphysics

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

atomistics

Interfaces for atomistic simulation codes and workflows

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

calphy

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

lammpsio

Python tools for working with LAMMPS files

pylammpsmpi

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

gemdat

Python toolkit for molecular dynamics analysis

lammps-step

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

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

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

radonpy-pypi

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

dftfit

Ab-Initio Molecular Dynamics Potential Development

emc-pypi

Python interface for Enhanced Monte Carlo (EMC)

aces

A python framework for computational physics numerical experiments.

phonolammps

LAMMPS interface for phonon calculations using phonopy

aiida-lammps

AiiDA plugin for the LAMMPS code

deepmd-kit-cu11

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

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.