Installation

Prerequisites

  • Python 3.10 <= version < 3.13

  • PySCF library

  • Numpy

  • Scipy

  • libDMET (required for periodic BE)

  • Wannier90 ##

## Wannier90 code is optional and only necessary to use Wannier functions in periodic code.

The required dependencies, with the exception of the optional Wannier90, are automatically installed by pip.

Installation

One can just pip install directly from the Github repository

pip install git+https://https://github.com/troyvvgroup/quemb

Alternatively one can manually clone and install as in

git clone https://https://github.com/troyvvgroup/quemb
cd quemb
pip install .