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Lammps Python Packages

Python packages with the GitHub topic lammps. Sorted by relevance, with stars and monthly downloads.
njzjz
lammps

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

39K 4 3
openkim
kim-property

KIM-PROPERTY utility module

15K 5 3
deepmodeling
deepmd-kit

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

12K 2K 611
GeordyJ
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.

11K 5 1
pyiron
pyiron-atomistics

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

5K 52 18
jewettaij
moltemplate

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

5K 315 106
cool-japan
oxiphysics

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

4K 11 2
pyiron
atomistics

Interfaces for atomistic simulation codes and workflows

4K 10 4
abelcarreras
dynaphopy

Phonon anharmonicity analysis from molecular dynamics

4K 140 57
ICAMS
calphy

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

3K 91 29
mphowardlab
lammpsio

Python tools for working with LAMMPS files

3K 16 3
pyiron
pylammpsmpi

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

3K 38 5
GEMDAT-repos
gemdat

Python toolkit for molecular dynamics analysis

2K 35 6
molssi-seamm
lammps-step

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

2K 2 2
HECBioSim
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.

1K 18 5
pyiron
pyiron

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

1K 452 55
RadonPy
radonpy-pypi

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

952 259 48
costrouc
dftfit

Ab-Initio Molecular Dynamics Potential Development

828 28 9
kevinshen56714
emc-pypi

Python interface for Enhanced Monte Carlo (EMC)

791 23 0
vanceeasleaf
aces

A python framework for computational physics numerical experiments.

713 27 9
abelcarreras
phonolammps

LAMMPS interface for phonon calculations using phonopy

531 93 27
aiidaplugins
aiida-lammps

AiiDA plugin for the LAMMPS code

453 29 16
deepmodeling
deepmd-kit-cu11

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

430 2K 611
henriasv
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.

416 71 8
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