John Parkhill

https://doi-org.proxy.library.nd.edu/10.1063/1.4960653

Yeah... it makes sense. The module is faster and makes smaller serialized objects.

Faster incremental NL build, perhaps in Tensorflow if that can be faster. This NL will also have a different format. - The algorithm is to loop neighbors of neighbors, and...

Interface for TFManage.

1

After the water paper, we need to consider doing away with TensorMolData altogether, and cleaning up the file names, evaluation routines and overall interface for TFManage. It's gotten way out...

Unit Test framework.

1

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...

Tutorials for Optimization, MD, MC, NEB, Ipy. in /doc/Tutorials.rst