Installation

To install allomorph, follow these steps:

Prerequisites

• Python 3.9 or higher

• ASE (Atomic Simulation Environment)

• LAMMPS (for MD simulations)

• NCPac (for feature extraction)

Local Installation

Clone the repository and install it in editable mode:

git clone https://github.com/jonathanyct/allomorph.git
cd allomorph
pip install -e .

To install development dependencies (for testing and documentation):

pip install -e ".[dev]"

HPC (NCI Gadi) Setup

If you are using NCI Gadi, you can load the necessary modules and set up a virtual environment:

module load python3/3.9.2
module load lammps
# Set up your venv as usual