the simple alchemistry test set
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.
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
|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|