Lori A. Burns

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. ```...

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...

> To add the "using" test, do I need to simply add NGLview as a new key [here](https://github.com/psi4/psi4/blob/master/tests/pytests/addons.py#L53)? Yes, that should work fine. > What would be an appropriate test?...

Great, thanks for working for it. I know that pint issue, #176. Fortunately, it's fixed in pint 0.10, released a few days ago. Though I fear it won't be that...

Yes, 118 is missing because we used the periodic table NIST had provided in JSON (and 118 was unlikely to come up in quantum chemistry). Then they discontinued publishing in...

>> Using openmm-forcefields as a program where it depends on other libraries installed is going to be a nightmare from a Fractal point of view (think hf3c errors, but more...

First pass through whole thread -- sorry I missed where I was pinged. Proposal looks good (insofar as my limited MM usage extends). I think I agree with switching method/basis...

Thanks for the detailed analysis. Is https://github.com/MolSSI/QCEngine/blob/master/qcengine/programs/psi4.py#L55 coming back `True` such that the `psi4 --module` block even gets triggered? That seems odd.

Yeah, sorry, I went to work on these new ideas last week, then got distracted by other projects. I don't have a final proposal, so here are some points. *...

> from above ``` "commands": [ {"name": "df-hf",}, { "name": "local", "kwargs": {"distp": 8, "maxit_lmp2": 1, "thrpno_en_lmp2": 0.998, ...} }, { "name": "cfit", "kwargs": {"locfit": 0} }, { "name": "pno-lmp2",...