Installation

The pylammpsmpi package can be installed either via pip or conda. While the package itself is written in pure python and is therefore operation system independent, compiling the LAMMPS simulation code as library can be challenging in particular on Windows. To simplify the installation for Mac OS and Linux users, the LAMMPS simulation code is provided as conda-forge package. Consequently, the conda-based installation is recommended for pylammpsmpi.

conda-based installation

The conda package combines all dependencies in one package including the LAMMPS simulation code:

conda install -c conda-forge pylammpsmpi

When resolving the dependencies with conda gets slow it is recommended to use mamba instead of conda. So you can also install pylammpsmpi using:

mamba install -c conda-forge pylammpsmpi

pypi-based installation

Alternatively, pylammpsmpi can also be installed from the python package index (pypi) using the following command:

pip install pylammpsmpi

This pypi package only contains the pylammpsmpi and the python dependencies it is build on, but it does not contain the LAMMPS simulation code. This installation is recommended for advanced users who want to optimize their installation for optimal performance, by compiling their own version of LAMMPS and mpi4py to match the MPI library on their computer of high performance computing (HPC) cluster.