Accesing qc.models.Molecule.show() about qcelemental HOT 7 CLOSED

@VHchavez has your issue been fully addressed? Can I close now? Just doing some cleanup on old issues :) Thanks!

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I'm not quite following your code. What is psi4geo -- str, psi4 Mol, etc.? The below works. I don't see how you're creating the qcel.models.Molecule object in your snippet.

import qcelemental as qcel

psi4geo = """
He 0 0 0
"""

molplot = qcel.models.Molecule.from_data(psi4geo).show()

print(molplot)

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Ope, sorry about that. It is a psi4 geometry:

import psi4
# Using the function definition from above. 
benzene = psi4.geometry("pubchem:benzene")
molshow(benzene)

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Ok, at first inspection, I didn't think your molshow would work at all. Inspecting further, psi4geo is taking the argument of self, and since the only operations on self in the show fn is to_string, and psi4.core.Molecule also has a to_string, your fn works.

Therefore, I think you could make a psi4molinstance.show() work by attaching it to the class like these other mol extensions. https://github.com/psi4/psi4/blob/master/psi4/driver/molutil.py#L227 It'd be good to also have a test case in the psi4 tests and a "using" fn for nglview in /tests/pytests/addons.py

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Oh wow, that's pretty nifty! I've never added functions in this fashion. It works just fine 🐶.

Questions:

1. To add the "using" test, do I need to simply add NGLview as a new key here?
2. What would be an appropriate test? Assert that an nglview.widget.NGLWidget object gets returned?

Thanks.

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To add the "using" test, do I need to simply add NGLview as a new key here?

Yes, that should work fine.

What would be an appropriate test? Assert that an nglview.widget.NGLWidget object gets returned?

Agreed, just check the type returned.

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@VHchavez thank you!

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