Use .xyz file as input coordinate

1

Hi all,

I was digging around this amazing library today and was wondering if there is a way to load the geometry coordinates directly from a .xyz file on the disk?

I am using jupyter notebook.

Some background info: I am trying to calculate single point energies for 50000+ molecules as a feature for a neural network.

Many thanks

2

You’ll want to open the file in your notebook and then you should be able to
psi4.core.Molecule.from_string(xyz_contents_here, dtype='xyz') to get a Psi4 molecule object from that. psi4.qcbd.Molecule.from_string should work the same way.

Post back with whether or not that works.

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