qc-procrustes 1.0.0a2

Procrustes Package

Procrustes

The Procrustes library provides a set of functions for transforming a matrix to make it as similar as possible to a target matrix. For more information, visit Procrustes Documentation.

Citation

Please use the following citation in any publication using Procrustes library:

"Procrustes: ", F. Meng, et al.

Dependencies

The following dependencies are required to run Procrustes properly,

• Python >= 3.6: http://www.python.org/
• NumPy >= 1.18.5: http://www.numpy.org/
• SciPy >= 1.5.0: http://www.scipy.org/
• PyTest >= 5.3.4: https://docs.pytest.org/
• PyTest-Cov >= 2.8.0: https://pypi.org/project/pytest-cov/
• PIP >= 19.0: https://pip.pypa.io/

Installation

To install Procrustes using the conda package management system, install miniconda or anaconda first, and then:

    # Create and activate myenv conda environment (optional, but recommended)
    conda create -n myenv python=3.6
    conda activate myenv

    # Install the stable release.
    conda install -c theochem procrustes

To install Procrustes with pip, you may want to create a virtual environment, and then:

    # Install the stable release.
    pip install qc-procrustes

See https://procrustes.readthedocs.io/en/latest/usr_doc_installization.html for full details.