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jparkhill / TensorMol

Tensorflow + Molecules = TensorMol
http://blogs.nd.edu/parkhillgroup
GNU General Public License v3.0
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Unit Test framework. #4

Open jparkhill opened 6 years ago

jparkhill commented 6 years ago

We need a simple unit test which trains a potential (with all of our model chemistries) on a Formamide, and runs a short MD, just to put the package through it's paces. The training data should be added to the git as a test.

We should then get that running regularly to check if we are breaking the code....

jparkhill commented 6 years ago

I will move all the test*.py files to /examples. and cleaned out some old ones...