aspuru-guzik-group / ORGANIC

Code repo for optimizing distributions of molecules.
GNU General Public License v3.0
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Request for exact steps and sequence of py files to run and issues with GPmol #12

Open webservicereco opened 4 years ago

webservicereco commented 4 years ago

One particular error I get is 'Cannot find "GPmol"'. I am unable to find this GPmol library anywhere. Closest I found was "GPflow" and have installed that but one of the py files (I believe that was either gpmetrics.py OR organic.py) is giving this "GPmol" error.

One request, for Organic, which .py file(s) of the set of 7, does one need to execute? And if multiple then in what order? Also, if i install GPflow, will that automatically ensure GPmol error will go away? What is the Python command to install GPflow or GPmol?