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jparkhill / TensorMol

Tensorflow + Molecules = TensorMol
http://blogs.nd.edu/parkhillgroup
GNU General Public License v3.0
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Cleanup RawEmbeddings and ElectrostaticsTF #19

Closed jparkhill closed 6 years ago

jparkhill commented 6 years ago

Both these files are not modular and contain routines unrelated to their names. We need to make separate files (actually I think we need to start making subdirectory structure) ie:

/TensorMol/TFNetworks/ /TensorMol/TFDescriptors/GauSH.py /TensorMol/TFDescriptors/AniSym.py /TensorMol/TFForces/Bumps.py /TensorMol/TFForces/PairwiseFs.py

This looks like a lot of work, but is about 10 minutes of copypasta if there are good tests in place for each of your instances. So let's try to firm those tests up, and then get this cleaned up.

jparkhill commented 6 years ago

Note work on this restructuring has begun in branch TensorMol02