Installation

Installation#

Dependencies#

The following dependencies are required for Grid:

  • Python >= 3.10

  • NumPy >= 1.23.5

  • SciPy >= 1.15.0

  • SymPy >= 1.4.0

  • PyTest >= 8.0.0 for running tests

  • Sphinx >= 2.3.0 for building the documentation

Installation#

Install the latest release from PyPI:

pip install qc-grid

Install the latest development version directly from GitHub:

pip install git+https://github.com/theochem/grid.git

Install from a local clone:

git clone https://github.com/theochem/grid.git
cd grid
pip install .

Check the installation by running:

pytest --pyargs grid

Building Documentation#

Build the documentation locally with Jupyter Book:

sphinx-apidoc -o website/pyapi src/grid src/grid/tests src/grid/test src/grid/data -e -f
jupyter-book build ./website/

The built HTML files are written to website/_build/html/.