Installation

Requirements

  • Python >= 3.10

Dependencies

  • numpy

  • scipy

  • jax (autodiff and GPU acceleration)

  • flax (neural network)

  • folx (≥0.2.22, installed automatically as a dependency)

  • optax (machine learning optimizers)

  • pyscf

Install from PyPI

Install the released package from PyPI:

python -m pip install pytc-qc

The PyPI distribution is named pytc-qc; the Python import package remains pytc.

Install from source

For development, clone the repository and install in editable mode:

git clone https://github.com/nickirk/pytc.git
cd pytc
python -m pip install -e .

GPU support

To run on GPUs, install the correct version of JAX for your CUDA version. See the JAX installation guide.

For CUDA 12:

python -m pip install pytc-qc
python -m pip install -U "jax[cuda12]"