skcosmo 0.1.3

A collection of scikit-learn compatible utilities that implement methods developed in the COSMO laboratory

scikit-cosmo

A collection of scikit-learn compatible utilities that implement methods developed in the COSMO laboratory

Deprecation Warning

IMPORTANT: This package has been renamed to scikit-matter (skmatter). This package will no longer be maintained and updated.

Please install the new package, skmatter, using:

pip install skmatter

Installation

pip install skcosmo 

You can then import skcosmo in your code!

Developing the package

Start by installing the development dependencies:

pip install tox black flake8

Then this package itself

git clone https://github.com/lab-cosmo/scikit-cosmo
cd scikit-cosmo
pip install -e .

This install the package in development mode, making is importable globally and allowing you to edit the code and directly use the updated version.

Running the tests

cd <scikit-cosmo PATH>
# run unit tests
tox
# run the code formatter
black --check .
# run the linter
flake8

You may want to setup your editor to automatically apply the black code formatter when saving your files, there are plugins to do this with all major editors.

License and developers

This project is distributed under the BSD-3-Clauses license. By contributing to it you agree to distribute your changes under the same license.