Getting Started¶

Installation¶

From Source¶

Clone the repository and install in development mode:

git clone https://github.com/mcgalcode/rxn-ca.git
cd rxn-ca
pip install -e .

Optional Dependencies¶

For optimization features:

pip install -e ".[optimization]"

For workflow integration with Jobflow:

pip install -e ".[workflow]"

For visualization tools:

pip install -e ".[vis]"

Materials Project API Key¶

rxn-ca retrieves thermodynamic data from the Materials Project. You'll need an API key:

Create an account at Materials Project
Navigate to your API settings
Set the environment variable:

export MP_API_KEY="your_api_key_here"

Or add it to your shell configuration file (.bashrc, .zshrc, etc.).

Verifying Installation¶

Test that everything is working:

from rxn_ca.utilities.get_entries import get_entries

# This should download phase data without errors
entries = get_entries(chem_sys="Mg-O", metastability_cutoff=0.03)
print(f"Found {len(entries)} phases")

Next Steps¶

Once installation is complete, head to the Basic Usage guide to run your first simulation.