Installation

Dopyqo is available on PyPI and can be installed with pip:

pip install dopyqo

Requirements

• Python >= 3.10 (tested on 3.11)

• Quantum ESPRESSO 7.1 (tested with and without HDF5 1.14.0)

• Only norm-conserving pseudopotentials are supported

• Only spin-restricted QE calculations are supported

Optional dependencies

Rust acceleration (faster matrix element calculations via dopyqo-rs):

pip install dopyqo[rs]

Requires the Rust toolchain and the GNU Scientific Library (sudo apt install libgsl-dev on Debian/Ubuntu). Without dopyqo-rs, a slower NumPy/SciPy implementation is used.

GPU acceleration for ERI calculations via CuPy:

pip install dopyqo[gpu]

Make sure to install the CuPy version matching your CUDA version. Without CuPy, NumPy is used. GPU can be explicitly disabled by setting use_gpu=False in DopyqoConfig.

Install all optional dependencies:

pip install dopyqo[all]

Bader charge analysis

To calculate Bader charges, install the external Bader charge analysis code.