Metadata-Version: 2.1
Name: alchemtest
Version: 0.8.0
Summary: the simple alchemistry test set
Author: David Dotson
Author-email: dotsdl@gmail.com
Maintainer: Oliver Beckstein
Maintainer-email: orbeckst@gmail.com
License: BSD
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: POSIX
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows 
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Description-Content-Type: text/x-rst
License-File: LICENSE

alchemtest: the simple alchemistry test set
===========================================

|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
    :scale: 100%
    :target: https://alchemtest.readthedocs.io/en/latest/

.. |doi| image:: https://zenodo.org/badge/83470847.svg
    :alt: Zenodo DOI
    :scale: 100%
    :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
    :scale: 100%
    :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
    :scale: 100%
    :target: https://codecov.io/gh/alchemistry/alchemtest
