Lammps Python Packages

lammps

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

33K 5 3

deepmd-kit

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

28K 2K 659

lammps-step

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

9K 2 2

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.

6K 6 2

pyiron-atomistics

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

4K 55 18

atomistics

Interfaces for atomistic simulation codes and workflows

4K 10 4

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

4K 143 57

pylammpsmpi

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

4K 38 6

calphy

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

3K 95 35

moltemplate

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

3K 324 106

aces

A wrapper for many computational codes of thermal conductivity

2K 27 9

gemdat

Python toolkit for molecular dynamics analysis

2K 46 10

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.

2K 18 6

lammpsparser

Parser for LAMMPS input and output files.

1K 6 5