Lori A. Burns

Ok, I looked a bit more, and it's the molparse internal representation (aka psi's) that works in fragment separators (requires contiguous) rather than fragment lists. Thus, molparse always contiguizes, and...

There's a PR up @awvwgk , just in case you didn't get pinged.

Psi4 uses "standard" for cartesian (cartgauss) and shell_set and "gaussian" for solid harmonics (shgauss) https://github.com/evaleev/libint/blob/master/configure.ac#L62-L148 . After https://github.com/psi4/psi4/pull/2861 is merged, you'll be able to select standard or gaussian for solid...

Thanks for the report. This looks like it should be an simple syntax fix, but I'm not able to reproduce the error on a recent v1.9 psi4. That is, the...

Thanks for the suggestion, but I don't think these are equivalent. ``` >>> mol_string = "" >>> for iatom in range(4): ... mol_string += "He " + str(1.0 * iatom)...

I agree it shouldn't be dropping fields. I'm not able to reproduct the problem, though. The test below has extras on `output_data` passed into `handle_output_metadata`, and both tests pass, albeit...

This is the frustrating case where what you want is allowed, but not all the connections are exposed to the user, partly because it wasn't clear to what extent extra...

Thanks for the informative report. I hope to have a chance to look into it soon. There's some checking that the program harnesses follow task_config, but you're right that probably...

Thanks for the berny fix. I've solved the optking more generally (see linked PR 87), but that undoes some deliberate settings, so that's a longer-running issue. Thanks again for bringing...

I definitely agree. The mopac test is trivial in length on CI: https://github.com/MolSSI/QCEngine/actions/runs/3471128953/jobs/5800218820#step:10:497 Not sure what's going wrong in your setup.