jszopi / repESP

Reproducing molecular ESP from partial charges and more
GNU General Public License v3.0
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resp_wrapper: Move to another repo #34

Open jszopi opened 5 years ago

jszopi commented 5 years ago

This module is a wrapper around the resp program, which I've been planning to re-write in Python. It's currently excluded from tests, because the resp dependency cannot be mocked out. It makes more sense to move this wrapper to the Python resp project, where the interface decisions will be made in tandem with the rewrite.