Lori A. Burns

I think #418 solves @Flamefire 's issues but not @coltonbh 's original one from https://github.com/MolSSI/QCEngine/issues/292#issuecomment-796343813 . I've read over pyenv's documentation, and it sounds like pyenv is a `$PATH` manipulator...

https://github.com/MolSSI/QCElemental/pull/322 should address the original issue now, regardless of stderr empty or not. The case with empty stdout turning into `Path(".")` (which passes `exist()`) is now avoided in #418. I'll...

TS optimization is possible, and following an excited state is possible. The main difficulty is psi4 is lacking cheap excited state methods with analytic gradients. So no CIS, and TDDFT...

Be aware that analytic Hessians are available for Hartree–Fock (and a few DFT fctls that no one uses) only. So if wB97X-D is the target, it probably is best to...

please rebase to fix CI

`/home/runner/work/psi4/psi4/code/objdir/doc/sphinxman/source/optking.rst:346: ERROR: Undefined substitution referenced: "optking_frag_mode".` docs error above. probably needs double underscore after optking. > Do we have a figure in there yet illustrating the inter-fragment definitions? I have...

If I'm remembering where I left off and performing the diffs correctly, there's no more changes to be made to those 4 array/tensor files in the dfocc saga. And none...

Thanks for the update. Most or all are `gcp` errors? Is there any chance it's detecting the wrong gcp -- there's a system one (https://manpages.ubuntu.com/manpages/trusty/man1/gcp.1.html). Of the proper "geometric counter...

Is the "regular test failure" the nwchem one with `scf ene: computed value (-1.7055776) does not match (-1.6561385) to atol=3e-06 by difference (-0.0494391).`? That one I know about -- the...

I don't know about the first (psi4) one -- it's pretty quick for me. ``` > pytest -v qcengine -k "psi4-dz-ene0" ============================================================================================= test session starts ============================================================================================= platform linux -- Python...