Lori A. Burns

This will be imminently unblocked by https://github.com/evaleev/libint/pull/279 (thanks, @JonathonMisiewicz)! But I don't think we want to rush that merge and this merge in time for v1.9, so I'm moving to...

Weirdly, cc44 was failing with `-n2` as expected a couple weeks ago, but today it runs just fine. Threads and low mem appear to be setting correctly. Possibly something with...

Hi @ndattani, I'm sorry you weren't linked in with this thread. Unfortunately, the situation at the moment isn't much better than this issue reflects. Between branch and API updates (see...

Yes, the move to c-f-based is still planned (indeed, one of our build machines just quit, so it has special urgency). #2791 was as far as I got this cycle....

I suspect https://github.com/MolSSI/QCEngine/blob/master/qcengine/programs/empirical_dispersion_resources.py#L884 in qcng will need expansion to the extra parameters. And https://github.com/MolSSI/QCEngine/blob/master/qcengine/programs/empirical_dispersion_resources.py#L904 might need populating with the defaults like the `_get_d3_definitions` below since the changes aren't in parameters.toml...

The does-your-PR-break-the-docs and archive-a-tarball-of-your-PRs-docs-for-you-to-check-offline aspects of this PR are long fulfilled. The let-netlify-build-you-a-website-preview-of-your-PRs-docs and have-bot-push-updates-of-samples-to-your-PR aspects are complicated by security and by people having to understand why they can't simple...

The community feedback for the GH "merge queue" beta is strongly pushing for different sets of "required" checks btwn PR and merge-queue into master. Hopefully that gets enacted, then I...

From the frontmatter goals, 7/8 of ctest and 7/8 of non-stdsuite pytest are added to the regular Azure Linux CI by #3021 . Those will be for 1.9. The rest...

I haven't had a chance to look into it, but yes, I suspect the version check isn't tight enough for libxc. We only recently added some that weren't available in...

I might have fixed that here https://github.com/psi4/psi4/pull/3021/files#diff-e2c870a25a9dc5e6cedc68d8d2c8c498a2812cc0e3221fa724914d68c9984977