Eric Berquist
Eric Berquist
> And anyway primitive types are so emblematic of cclib When we move to class-based attributes, we may or may not make use of dataclasses...can't predict right now. I've been...
The K matrix is the J matrix without nuclear g-factors in front. Most programs should print J, but also the g-factors, so then you could simply divide out the two...
Poke. Can I get some feedback on this?
I have some experience with pybind11-NumPy interop and would be able to help.
Some of this, at least refactoring, was done in #1197.
https://github.com/cclib/cclib/pull/599 tried this by making metadata its own calculation type, only for the purposes of testing. What we really need is to be able to test metadata across different calculation...
Done in #1363, #1376, and #1382.
Hi @akalikadien, you're seeing this with the branch for this PR and not `master`, correct? This PR is in a bit of limbo while we disentangle some unrelated changes. Are...
> Hi @berquist, I'm actually seeing this with master as well. I didn't need anything specifically from this PR, I was just about to open a PR and saw that...