__init__.py adding lenard-jones potential

[fcuantico]

Adding the lenard-jones potential

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[ryanmrichard]

This looks like it's basically r2g.

[jwaldrop107]

I think the tests are passing as well as they're going to for now. I don't think the clang failure is resolvable at this time. We can probably go ahead and merge this.

[ryanmrichard]

@jwaldrop107 the error:

1:     log('Energy: {:.12}'.format(energy))
1: TypeError: unsupported format string passed to tensorwrapper.Tensor.__format__

requires casting the tensor to a numpy array and printing the element. Similarly,

1: AssertionError: array(<tensorwrapper.Tensor object at 0x7f391e726930>, dtype=object) != -1.0

should be fixable by casting the object to a numpy array and then comparing the element to -1.0.

So I'd advocate for fixing the tests before merging.

[jwaldrop107]

@ryanmrichard The first error is the same error that @jlheflin's change (which is to cast the offending tensorwrapper.Tensors into NumPy arrays) fixed in the GCC build, but doesn't fix for the Clang build. In the second error, the Tensor is already being cast as a NumPy array. I'm pretty sure these are both versions of the same issue that we bypassed in NWChemEx/FriendZone#21, which seems to stem from the difference in compilers used to compile the Python executable and our libraries.

[ryanmrichard]

@jwaldrop107 If my suggestion fixes the error, then that should also fix FriendZone. I'm not sure what's going on with the logging issue, but PyBerny should not be seeing a tensorwrapper tensor.

[jwaldrop107]

@ryanmrichard, NWChemEx/TensorWrapper#207 has this passing now.

[jwaldrop107]

🚀 [bumpr] Bumped! New version:v0.0.2 Changes:v0.0.1...v0.0.2