Lori A. Burns

Ambit's easy, `conda install pyambit -c conda-forge`. There's nothing in psi that actually links to it, so it's fine to simply install psi4 binary and ambit binary into the same...

@susilehtola, I've switched the build-from-src libxc target to v6.1 somewhere, and I'll make sure that makes it into the psi v1.8 release. c-f packaging is already at v6.1. Is there...

if this has fixes, should it be 1.4 instead of 1.5?

I deleted some testing L2 packages yesterday to make way for a bigAM one, and it looks like CI was using them. If you want CI to work now, you...

In particular, 1.8.1 `_2` is pydantic v1/v2 tolerant . likewise qcel v0.26 and qcng v0.27 and v0.28 . qcf next is pinned to pydantic v1, iirc. There's a possibility that...

If, upon `conda list psi4` the hash-like build string ends in `_2`, then all's well. [linux-64/psi4-1.8.1-py39hd162a35_2.conda](https://anaconda.org/conda-forge/psi4/1.8.1/download/linux-64/psi4-1.8.1-py39hd162a35_2.conda) is one such. That's probably what you got since the solver tries hard to...

fwiw, I've put up a table to track pydantic compatibility https://github.com/MolSSI/QCElemental/issues/323

We should use a more informative/tailored error message. But the reason it can't drop a wfn file is because non-Hartree--Fock Hessians are computed by finite difference, so there's at most...

Well, you can for LSDA DFT (see rhf/uhf conv/df Hess in https://psicode.org/psi4manual/master/dft.html#id15), but I concede that's not the most useful DFT rung. No immediate plans, sorry.

adding #2314 to this discussion. topics include: * S^inf terms have mixed implementation in Ed/Rob modules * S^inf is a bad description - `!S^2`? unrelated to 2314, if we ever...