Installation

From PyPI (Recommended)

pip install alomancy

From Source

git clone https://github.com/julianholland/ALomancy.git
cd ALomancy
pip install -e ".[dev]"

Dependencies

Python 3.9+
ASE - Atomic Simulation Environment
WFL - Workflow for atomistic simulations
Expyre - Remote job execution
MACE - Machine Learning Accelerated Computational Engine

Development Installation

For contributors and developers:

# Clone and install with development dependencies
git clone https://github.com/julianholland/ALomancy.git
cd ALomancy
pip install -e ".[dev,docs]"

# Install pre-commit hooks
pre-commit install