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the simple alchemistry test set

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Warning: This library is young. It is not API stable. It is a nucleation point. By all means use and help improve it, but note that it will change with time.

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.

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Filename, size & hash SHA256 hash help File type Python version Upload date
alchemtest-0.1.0-py2.py3-none-any.whl (5.7 MB) Copy SHA256 hash SHA256 Wheel py2.py3 May 27, 2017
alchemtest-0.1.0.tar.gz (5.7 MB) Copy SHA256 hash SHA256 Source None May 27, 2017

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