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quantumlib / OpenFermion-Psi4

OpenFermion plugin to interface with the electronic structure package Psi4.
GNU Lesser General Public License v3.0
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New function which returns MolecularData geometry of input PubChem names. #32

Closed daochenw closed 6 years ago

daochenw commented 6 years ago

This allows easy geometry specification by non-specialists as the PubChem names are very flexible, e.g. 'H2O', 'water' or 'dihydrogen oxide' for the same molecule. Colloquial names like 'dry ice' or 'sugar' are also accepted. Requires the PubChemPy library though.

babbush commented 6 years ago

Thanks for the PR. Before we dive into review, a few small requests. First, I do not think that _psi4_conversion_functions.py is the proper place for this functionality. Perhaps create a new file. Second, it would be helpful to provide some demonstration of the functionality. Unfortunately, due to the difficulty of installing Psi4 on a remote server, we do not have continuous integration testing for this repository. Instead, you could perhaps demonstrate the functionality of your pull request inside of the openfermionpsi4_demo.ipynb ipython notebook in the examples folder?

daochenw commented 6 years ago

Thanks, I'll make the edits you suggest and an example in the demo.