Installation

Downloading Code

The latest code can be obtained through theochem (https://github.com/theochem/grid) in Github,

git clone https://github.com/theochem/grid.git

The following dependencies will be necessary for Procrustes to build properly,

Python >= 3.0: http://www.python.org/
NumPy >= 1.16.0: http://www.numpy.org/
SciPy >= 1.4.0: http://www.scipy.org/
Sphinx >= 2.3.0: https://www.sphinx-doc.org/
SymPy >= 1.4.0: https://www.sympy.org/en/index.html
PyTest >= 5.4.3: https://docs.pytest.org/
QA requirement: Tox >= 4.0.0: https://tox.wiki/en/latest/
Sphinx >= 2.3.0, if one wishes to build the documentation locally: https://www.sphinx-doc.org/

Installation via pip can be done by the following command:

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

With later release in PyPi, Grid can be installed via

pip install qc-grid

Grid can also be installed by cloning via git,

git clone https://github.com/theochem/grid.git

Then installation via pip can be done by going into the directory where Grid is downloaded to and running,

cd grid
pip install .

Successful installation can be checked by running the tests,

pytest --pyargs grid

The following shows how to build the documentation using sphinx to the folder _build.

cd ./doc
./gen_api.sh
sphinx-build -b html . _build