Installation

Requirements

• Python 3.10 or higher
• pip or uv package manager

From PyPI (Recommended)

Install the latest stable release from PyPI:

uvpip

uv pip install a2c-ase

pip install a2c-ase

From Source

For development or to get the latest unreleased features:

uvpip

git clone https://github.com/abhijeetgangan/a2c_ase.git
cd a2c_ase
uv pip install .

git clone https://github.com/abhijeetgangan/a2c_ase.git
cd a2c_ase
pip install .

With Development Dependencies

If you plan to contribute or run tests:

pipuv

pip install -e ".[dev,test]"

uv pip install -e ".[dev,test]"

Calculator Dependencies

a2c_ase works with any ASE-compatible calculator. You'll need to install the specific calculator package you want to use.

Other Calculators

For the MACE machine learning potential:

pipuv

pip install mace-torch

uv pip install mace-torch

Development Setup

For contributors, set up the development environment:

1. Clone the repository:

   git clone https://github.com/abhijeetgangan/a2c_ase.git
   cd a2c_ase
   

2. Install with development dependencies:

pipuv

pip install -e ".[dev,test]"

uv pip install -e ".[dev,test]"

1. Set up pre-commit hooks:

   pre-commit install
   

2. Run tests to verify everything works:

   pytest
   

Troubleshooting

Calculator Not Found

Make sure you've installed the calculator package you're trying to use. For example, for MACE:

pipuv

pip install mace-torch

uv pip install mace-torch

Next Steps

Now that you have a2c_ase installed, proceed to the Quick Start Guide to run your first workflow!