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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

You can install dftio directly with pip:

# Basic install (all core features except grid integration / LDOS)
pip install dftio

# Install with grid integration support for LDOS calculations
pip install "dftio[scatter]" -f https://data.pyg.org/whl/torch-2.5.0+cpu.html

# Install with all optional dependencies (scatter + dev tools)
pip install "dftio[full]" -f https://data.pyg.org/whl/torch-2.5.0+cpu.html

# For GPU users, replace 'cpu' with your CUDA version (e.g., cu121, cu124)
pip install "dftio[scatter]" -f https://data.pyg.org/whl/torch-2.5.0+cu121.html

# Or install from requirements files
pip install -r requirements.txt          # core only
pip install -r requirements-full.txt     # core + scatter
pip install -r requirements-dev.txt      # core + dev tools

Note: The scatter extra installs torch-scatter, which is only needed for LDOS (Local Density of States) calculations via dftio.calc.ldos. All other dftio functionality works without it.