lammps 2022.6.23.3.1

unoffical LAMMPS Molecular Dynamics Python package

LAMMPS unofficial wheels

This unofficial repository holds the code to build LAMMPS platform wheels for Linux, macOS, and Windows. LAMMPS can easily be installed using

pip install lammps

The package requires Python 3.7 and above. Most packages are enabled in this distribution. For the usage of LAMMPS, see LAMMPS documentation.

Available Builds

OS	Arch	Bit	Conditions	MPI
Linux	x86_64	64	glibc >= 2.17	MPICH
Linux	aarch64	64	glibc >= 2.17	MPICH
Linux	ppc64le	64	glibc >= 2.17	MPICH
macOS	x86_64	64	>= macOS-11	MPICH
macOS	arm64	64	>= macOS-11	-
Windows	amd64	64		Microsoft MPI

To use MPI, it is required to use the same MPI as what the package was built against.

Usage

Python

from lammps import PyLammps

Command line

lmp -h

Plugins

Developers should build plugins with the same MPI, and can register the plugin directory using the entry points:

[project.entry-points.'lammps.plugins']
some_plugin = "some_package:get_plugin_dir"

get_plugin_dir should return a string which contains the plugin directory and can be added into LAMMPS_PLUGIN_PATH. See LAMMPS plugin documentation for details.

License

This package is distributed under the GNU General Public License, as the same as the original LAMMPS repository.