Installation

lammps-simulator is available on PyPi and can be installed by

pip install lammps-simulator

This is the recommended way. Another solution is to clone the GitHub repository and install from source:

git clone https://github.com/evenmn/lammps-simulator
cd lammps-simulator
pip install .

Prerequisites

1. Python 3.3+ (subprocess.DEVNULL from 3.3 needed)

2. NumPy

3. LAMMPS (any recent version)