Installation

You can install QUESTS using pip:

pip install quests

For the latest development version, you can install directly from the GitHub repository:

pip install git+https://github.com/dskoda/quests.git

Requirements

QUESTS requires Python 3.7 or later. The main dependencies are:

  • NumPy

  • SciPy

  • Numba

  • ASE (Atomic Simulation Environment)

These dependencies will be automatically installed when you install QUESTS using pip.

Optional Dependencies

For GPU support, you’ll need:

  • PyTorch

  • CUDA (for GPU acceleration)

To install QUESTS with GPU support:

pip install quests[gpu]

Note that GPU support requires a CUDA-capable GPU and the appropriate CUDA toolkit installed on your system.