wehs7661 / ensemble_md

A python package for performing GROMACS simulation ensembles
MIT License
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Simplify and tweak the functionalities for MT-REXEE #60

Closed wehs7661 closed 1 month ago

wehs7661 commented 2 months ago

Some MT-REXEE functionalities introduced by PR #57 / #58 can probably be simplified or moved to better places. Below are a few scenarios in which we should probably consider making some changes:

Note that it might be better to make these changes after we finish developing unit tests for MT-REXEE functionalities, i.e., after we close PR #59.

wehs7661 commented 1 month ago

Closing this since the issue has been addressed in PR #58 by @ajfriedman22.