wehs7661 / ensemble_md

A python package for performing GROMACS simulation ensembles
MIT License
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Functionalities for testing purposes or of less usage should be deprecated #29

Closed wehs7661 closed 1 year ago

wehs7661 commented 1 year ago

Here we list functionalities in the package that will be removed/deprecated soon:

The documentation will also be updated accordingly.

wehs7661 commented 1 year ago

Closing the issue since we decided to leave more detailed notes in PR #31, which covers a broader range of refactoring weight combination schemes.