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BranniganLab / safep

Tools for Analyzing and Debugging (SA)FEP calculations. See also the SAFEP Tutorial: https://github.com/jhenin/SAFEP_tutorial/tree/main Documentation: https://safep-alchemy.readthedocs.io/en/latest/
GNU Lesser General Public License v2.1
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Packaging #4

Closed EzryStIago closed 2 years ago

EzryStIago commented 2 years ago

I've moved all the analyses into a package. To run a sample notebook, you must first do "pip install safep"

ttjoseph commented 2 years ago

Will look soon, but at first glance this seems good