alchemtest: the simple alchemistry test set

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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/

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