Eric Berquist
Eric Berquist
Psi4 is segfaulting in the container...
> > Psi4 is segfaulting in the container... > > Can you tell if that is psi4-specific or due to interactions with cclib? I just tried running it in the...
> Sorry I should have said something but it slipped my mind. Github autopauses workflows if the repo hasn't seen a recent commit. I had to manually reset the dockerbuild...
> I couldn't identify which dependency this is so we can pin it. I am trying to roll back to a previous mambaforge base image. Identifying it should be possible....
I didn't realize that GitHub purged the action run logs for old (~6 months) runs, or that the conda package list is only printed in the cclib-ci repo runs, not...
@shivupa Updates for just for 3.7 are in https://github.com/shivupa/cclib-ci/pull/8, then we can do: - a PR here that removes Python 3.6 (#1159) - a PR to cclib-ci that unifies all...
See https://github.com/shivupa/cclib-ci/pull/9
Not having looked at the Molden "spec" in a while, do you know if `[MO]` is the only MO section, or is there another dedicated section that can be used?
Hi Andrea, is there anything in particular you wanted to extract? I did try parsing an example and get an error, but I'm not sure if it's because the TS...