semvec/pypi-packages huggingface dataset:
alchemtest 1.0.0
The simple alchemistry test set.
Requires Python: >=3.11

alchemtest: the simple alchemistry test set
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|doi| |docs| |build| |cov|

**alchemtest**  is a collection of test datasets for alchemical free energy calculations.
The datasets come from a variety of software packages, primarily molecular
dynamics engines, and are used as the test set for `alchemlyb`_.
The package is standalone, however, and can be used for any purpose.

Datasets are released under an `open license`_ that conforms to the
`Open Definition 2.1`_ that allows free use, re-use, redistribution,
modification, separation, for any purpose and without a charge.


.. _`alchemlyb`: https://github.com/alchemistry/alchemlyb
.. _`open license`:
   http://opendefinition.org/licenses/#recommended-conformant-licenses
.. _`Open Definition 2.1`: http://opendefinition.org/od/2.1/en/


.. |docs| image:: https://readthedocs.org/projects/alchemtest/badge/?version=latest
    :alt: Documentation
    :target: https://alchemtest.readthedocs.io/en/latest/

.. |doi| image:: https://zenodo.org/badge/83470847.svg
    :alt: Zenodo DOI
    :target: https://zenodo.org/badge/latestdoi/83470847

.. |build| image:: https://github.com/alchemistry/alchemtest/actions/workflows/CI.yaml/badge.svg?branch=master
    :alt: Build Status
    :target: https://github.com/alchemistry/alchemtest/actions/workflows/CI.yaml

.. |cov| image:: https://codecov.io/gh/alchemistry/alchemtest/branch/master/graph/badge.svg
    :alt: Code coverage
    :target: https://codecov.io/gh/alchemistry/alchemtest