alchemtest: the simple alchemistry test set

Zenodo DOI

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. All data and code can be found in the public GitHub repository alchemistry/alchemtest.

This library is under active development. We use semantic versioning to indicate clearly what kind of changes you may expect between releases. Although it is heavily used for the alchemlyb test suite it may contain bugs. Please raise any issues or questions in the Issue Tracker.


Contributions of data sets are very welcome. Please raise an issue in the Issue Tracker to propose a new data set and we will help you with the process of adding it to alchemtest.

With release 0.7.0, the alchemlyb project adopted NEP 29 to determine which versions of Python and NumPy will be supported. When we release a new major or minor version, alchemtest will support at least all minor versions of Python introduced and released in the prior 42 months from the release date with a minimum of 2 minor versions of Python, and all minor versions of NumPy released in the prior 24 months from the anticipated release date with a minimum of 3 minor versions of NumPy.