Installation

Downloading Code

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

git clone git@github.com:theochem/procrustes.git

Dependencies

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

Python >= 3.6: https://www.python.org/
SciPy >= 1.5.0: https://www.scipy.org/
NumPy >= 1.18.5: https://www.numpy.org/
Pip >= 19.0: https://pip.pypa.io/
PyTest >= 5.4.3: https://docs.pytest.org/
PyTest-Cov >= 2.8.0: https://pypi.org/project/pytest-cov/
Sphinx >= 2.3.0, if one wishes to build the documentation locally: https://www.sphinx-doc.org/

Installation

The stable release of the package can be easily installed through the pip and conda package management systems, which install the dependencies automatically, if not available. To use pip, simply run the following command:

pip install qc-procrustes

To use conda, one can either install the package through Anaconda Navigator or run the following command in a desired conda environment:

conda install -c theochem qc-procrustes

Alternatively, the Procrustes source code can be download from GitHub (either the stable version or the development version) and then installed from source. For example, one can download the latest source code using git by:

# download source code
git clone git@github.com:theochem/procrustes.git
cd procrustes

From the parent directory, the dependencies can either be installed using pip by:

# install dependencies using pip
pip install -r requirements.txt

or, through conda by:

# create and activate myenv environment
# Procruste works with Python 3.6, 3.7, and 3.8
conda create -n myenv python=3.6
conda activate myenv
# install dependencies using conda
conda install --yes --file requirements.txt

Finally, the Procrustes package can be installed (from source) by:

# install Procrustes from source
pip install .

Testing

To make sure that the package is installed properly, the Procrustes tests should be executed using pytest from the parent directory:

# testing without coverage report
pytest -v .

In addition, to generate a coverage report alongside testing, one can use:

# testing with coverage report
pytest --cov-config=.coveragerc --cov=procrustes procrustes/test