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Unexpected output from print(mol) #18

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marco-foscato opened this issue Jan 11, 2022 · 0 comments
Open

Unexpected output from print(mol) #18

marco-foscato opened this issue Jan 11, 2022 · 0 comments

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@marco-foscato
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Hi! Following the tutorial at https://qcarchivetutorials.readthedocs.io/en/latest/cookbook/molecules.html I run the following code in a Jupyter-notebook:

    import qcportal as ptl
    client = ptl.FractalClient()
    mol = client.query_molecules(1234)[0]
    print(mol)

It should print the following table, but it doesn't.

     Geometry (in Angstrom), charge = 0.0, multiplicity = 1:
    
           Center              X                  Y                   Z       
        ------------   -----------------  -----------------  -----------------
        C                 0.776479871994     1.156134463385     0.121542591228
        C                 0.438429690334     0.679567908122    -1.141595091975
        C                 0.439577078821     0.423533055514     1.255585387764
    ...

Instead it prints

Molecule(name='C9H12', formula='C9H12', hash='572b510')

This behavior is reproduced on a Mac client installation and on the Binder.
It is not a big deal, but I guess you want to update the tutorial page accordingly.

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