the simple alchemistry test set
Project description
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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