Installation

There are several ways to install dftio. The recommended method is to use the provided install script, which handles all dependencies automatically.

Using the Install Script (Recommended)

The easiest way to install dftio is by running the install.sh script in the root of the repository.

# For a standard CPU-only installation
./install.sh

# If you have a CUDA-compatible GPU (e.g., CUDA 12.1)
./install.sh cu121

This script ensures that all dependencies, including specific versions of PyTorch and torch-scatter, are installed correctly.

Manual Installation with UV

If you prefer to manage the installation yourself, you can use uv.

1. Install uv: If you don’t have uv, install it via pip:

   pip install uv
   

2. Sync Dependencies: Use uv sync to install the required packages from pyproject.toml.

   # For a CPU-only installation
   uv sync --group dev
   
   # For a GPU installation (e.g., CUDA 12.1), specify the PyTorch find-links URL
   uv sync --group dev --find-links https://data.pyg.org/whl/torch-2.5.0+cu121.html
   

   Including the --group dev flag will also install the packages required for testing and building documentation.

Using pip (from PyPI)

Coming soon. Once dftio is published to the Python Package Index (PyPI), you will be able to install it directly with pip.

# This will be enabled in a future release
# pip install dftio