alchemtest: the simple alchemistry test set

Warning

This library is in an alpha state. The library and the documentation is incomplete. Use in production at your own risk.

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.

Overview

• Installing alchemtest
• Basic usage

Datasets

• Gromacs datasets