Lori A. Burns

* I tried some lesser zeros, and 1.e-16 is the largest that's reasonable, though SCF is only converged to ~6th decimal. I left it at 16, but maybe it should...

Last commit is a quick update to consolidate the var and extend the table (below) with tighter converged SCF. Haven't done any ref with OOO, and the Mac GHA lanes...

The Mac testing lanes differ from the Linux/Win value in the 3rd to 4th decimal place. Any ideas? It's not purely BLAS b/c it's happening for Intel Mac (MKL) and...

With the `split(',')` fix, even if I put in `grid_spacing=[180, 90]`, the error is `ValueError: invalid literal for int() with base 10: '180,180'`. Also one of the docstrings suggests that...

Thanks for bumping this. Unlike the osx-arm64 migration, I didn't know how to trigger aarch64-enabling PRs on c-f. It looks like https://conda-forge.org/docs/maintainer/knowledge_base/#using-arch_rebuildtxt is the answer. `libxc` is already available, but...

Ok, migration requested. I'm targeting a minimal build at first, so lmk if particular optional deps like ECP or ADC are important to you.

gtk, thanks. Correct, the Grimme deps are both runtime optional and already built for aarch64 :-)

As of last week and https://github.com/conda-forge/psi4-feedstock/pull/38 that produced `psi4=1.9.1=*_10`, Psi4 is now available from conda for what they call `linux-aarch64`, which I'm pretty sure is the Linux ARM64 this requested....

I know, it's this issue: https://github.com/PCMSolver/pcmsolver/issues/206 . An additional check was added to pcmsolver that hits larger molecules, and when I updated from v1.2.1 to v1.2.3 when doing the conda-forge...

The `QCSchema BasisSet` error means `{"model": {"method": str, "basis": qcel.models.BasisSet()}}` isn't allowed. It isn't implemented for Psi4 even b/c I got into a catch-22 situation where QC programs always expect...