Install lammps in conda environment

1. Create a new conda environment and enter

conda create --name YOUR_NAME python=3
conda activate YOUR_NAME

2. Install lammps package using pip

pip install lammps

Note that you must ensure that the pip package exists in the conda environment itself, which can be viewed through conda list.

3. Test your installation

Prepare a simple lammps in.lj file:

# LAMMPS input script - in.lj

# Initialization
clear
units lj
dimension 3
atom_style atomic

# Atom definition
lattice fcc 1.0
region box block 0 10 0 10 0 10 units lattice
create_box 1 box
create_atoms 1 box
mass 1 1.0

# Potential
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5

# Run
run 1000

4. Execute the above in.lj file in python script

from lammps import lammps
lmp = lammps()
lmp.file("in.lj")

5. Exit the test environment

conda deactivate