Permitting Non-Unique Sampling for KL-Divergence, Improving Dependency Compatibility

[andrewsalij]

When assessing a model, it may be desirable to sample from potentially non-unique molecules (e.g., one wants to characterize mode collapse). This is now permitted via the interface

KLDivBenchmark().assess_model(model, unique_sample = False)

where the default behavior is the prior behavior (i.e.,e unique_sample = True).

Also, there have been a number of fixes to ensure compatibility with more recent versions of dependencies. All tests pass using
pytest tests now.

[andrewsalij]

These changes are compatibly-licensed (MIT) and under copyright by Triad National Security, LLC, under open source release #O5007.

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This program was produced under U.S. Government contract 89233218CNA000001 for Los Alamos National Laboratory (LANL), which is operated by Triad National Security, LLC for the U.S. Department of Energy/National Nuclear Security Administration. All rights in the program are reserved by Triad National Security, LLC, and the U.S. Department of Energy/National Nuclear Security Administration. The Government is granted for itself and others acting on its behalf a nonexclusive, paid-up, irrevocable worldwide license in this material to reproduce, prepare. derivative works, distribute copies to the public, perform publicly and display publicly, and to permit others to do so.