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https://github.com/scikit-learn-contrib/scikit-matter

A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
https://github.com/scikit-learn-contrib/scikit-matter

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A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities

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README 

        
scikit-matter

=============

|tests| |codecov| |pypi| |conda| |docs| |doi|



A collection of ``scikit-learn`` compatible utilities that implement methods born out of

the materials science and chemistry communities.



For details, tutorials, and examples, please have a look at our `documentation`_.



.. _`documentation`: https://scikit-matter.readthedocs.io



.. marker-installation



Installation

------------

You can install *scikit-matter* either via pip using



.. code-block:: bash



    pip install skmatter



or conda



.. code-block:: bash



    conda install -c conda-forge skmatter



You can then ``import skmatter`` and use scikit-matter in your projects!



.. marker-ci-tests



Tests

-----

We are testing our code for Python 3.8 and 3.12 on  `Windows Server 2019`_, `macOS 11`_

and `Ubuntu LTS 22.04`_.



.. _`Windows Server 2019`: https://github.com/actions/runner-images/blob/main/images/win/Windows2019-Readme.md

.. _`macOS 11`: https://github.com/actions/runner-images/blob/main/images/macos/macos-11-Readme.md

.. _`Ubuntu LTS 22.04`: https://github.com/actions/runner-images/blob/main/images/linux/Ubuntu2204-Readme.md



.. marker-issues



Having problems or ideas?

-------------------------

Having a problem with scikit-matter? Please let us know by `submitting an issue

`_.



Submit new features or bug fixes through a `pull request

`_.



.. marker-contributing



Call for Contributions

----------------------

We always welcome new contributors. If you want to help us take a look at our

`contribution guidelines`_ and afterwards you may start with an open issue marked as

`good first issue`_.



Writing code is not the only way to contribute to the project. You can also:



* review `pull requests`_

* help us stay on top of new and old `issues`_

* develop `examples and tutorials`_

* maintain and `improve our documentation`_

* contribute `new datasets`_



.. _`contribution guidelines`: https://scikit-matter.readthedocs.io/en/latest/contributing.html

.. _`good first issue`: https://github.com/scikit-learn-contrib/scikit-matter/issues?q=is%3Aissue+is%3Aopen+label%3A%22good+first+issue%22

.. _`pull requests`: https://github.com/scikit-learn-contrib/scikit-matter/pulls

.. _`issues`: https://github.com/scikit-learn-contrib/scikit-matter/issues

.. _`improve our documentation`: https://scikit-matter.readthedocs.io/en/latest/contributing.html#contributing-to-the-documentation

.. _`examples and tutorials`: https://scikit-matter.readthedocs.io/en/latest/contributing.html#contributing-new-examples

.. _`new datasets`: https://scikit-matter.readthedocs.io/en/latest/contributing.html#contributing-datasets



.. marker-citing



Citing scikit-matter

--------------------

If you use *scikit-matter* for your work, please cite:



Goscinski A, Principe VP, Fraux G et al. scikit-matter :

A Suite of Generalisable Machine Learning Methods Born out of Chemistry

and Materials Science. Open Res Europe 2023, 3:81.

`10.12688/openreseurope.15789.2`_



.. _`10.12688/openreseurope.15789.2`: https://doi.org/10.12688/openreseurope.15789.2



.. marker-contributors



Contributors

------------

Thanks goes to all people that make scikit-matter possible:



.. image:: https://contrib.rocks/image?repo=scikit-learn-contrib/scikit-matter

   :target: https://github.com/scikit-learn-contrib/scikit-matter/graphs/contributors



.. |tests| image:: https://github.com/scikit-learn-contrib/scikit-matter/workflows/Tests/badge.svg

   :alt: Github Actions Tests Job Status

   :target: action_



.. |codecov| image:: https://codecov.io/gh/scikit-learn-contrib/scikit-matter/branch/main/graph/badge.svg?token=UZJPJG34SM

   :alt: Code coverage

   :target: https://codecov.io/gh/scikit-learn-contrib/scikit-matter/



.. |docs| image:: https://img.shields.io/badge/documentation-latest-sucess

   :alt: Python

   :target: documentation_



.. |pypi| image:: https://img.shields.io/pypi/v/skmatter.svg

   :alt: Latest PYPI version

   :target: https://pypi.org/project/skmatter



.. |conda| image:: https://anaconda.org/conda-forge/skmatter/badges/version.svg

   :alt: Latest conda version

   :target: https://anaconda.org/conda-forge/skmatter



.. |doi| image:: https://img.shields.io/badge/DOI-10.12688-blue

   :alt: ORE Paper

   :target: `10.12688/openreseurope.15789.2`_



.. _`action`: https://github.com/scikit-learn-contrib/scikit-matter/actions?query=branch%3Amain