Logan Ward

Is this issue fixed by the addition of the "get_recalibrator" functions? (i.e., [`get_std_recalibrator`](https://github.com/uncertainty-toolbox/uncertainty-toolbox/blob/946433b2bca9eb93b06b144cffdb32faf0a9c64f/uncertainty_toolbox/recalibration.py#L191))

Makes sense. I haven't been able to work out how to take that isotonic regressor and use it to calibrate individual uncertainties either. At least getting a single scaling value...

Sure! I would be glad to make use of your far-superior code for computing vibrational properties. I just finished plugging a hole in another project with a simpler version of...

I have a similar error and think I can trace the problem back to the `BatchedByEnvironment` created when you wrap a `PyEnvironment` with `TFPyEnvrionment`. From my understanding, `BatchedPyEnvironment` runs multiple...

As I dig into the source code more, there are actually test cases enforcing that the `BatchedPyEnvironment` specs disagree with the actual shape of the output arrays (see [here](https://github.com/tensorflow/agents/blob/e5fd32a1e6e001c4fc4fe5d3d5e25c2900d1b174/tf_agents/environments/batched_py_environment_test.py#L123)) The...

Yes, and I can make documentation for how the MPI-ready Program harnesses function. Where in the docs should it go? Programs or Developer Documentation?

Thanks. I can do that

Yea, I think it's just the execute function that is different for how to invoke an MPI code with RCT. I'm working with them on a simpler example and will...

The memory segfault is surprising and I'm puzzled by it. I can point out another problem is that the NWChem is not compiled with Python support. That's currently required by...

It _should_ be pretty straightforward. I don't have my Makefiles on hand (filesystems at ALCF are down for maintence), but you should be able to set the `PYTHONVERSION` environment variable...