Installation guide¶

Using pixi (recommended)¶

This project uses pixi for environment management. Pixi handles all dependencies — including LAMMPS with OpenMPI and API dependencies — in a single step.

# Install pixi (if not already installed)
curl -fsSL https://pixi.sh/install.sh | bash

# Clone the repository
git clone https://github.com/glasagent/amorphouspy.git
cd amorphouspy

# Install the environment (core package, LAMMPS, API dependencies, etc.)
pixi install

Note: The pixi environment installs LAMMPS with OpenMPI support (lammps =2024.08.29=*_openmpi_*), which provides the lmp_mpi executable required by all simulation workflows.

Using pip only (analysis-only)¶

If you only need the analysis and structure generation tools (no LAMMPS simulations):

pip install amorphouspy

Warning: Without a LAMMPS installation, the simulation workflows (melt_quench_simulation, md_simulation, elastic_simulation, etc.) will not work. Only structure generation and analysis functions will be available.