Eric Berquist

No, the default is still fixed-width in the newest version. Rebasing our changes won't work, because the Sass files have been reorganized and the minified CSS is completely different. I'm...

Marked as draft because producing vibdisps in bohr doesn't match Q-Chem MOLDEN output, which I think is a Q-Chem bug, but I can't find another program that prints `[FR-NORM-COORD]` in...

After managing to get identical MOLDEN output from Psi4 and looking at LiH frequency outputs from a few programs, I think the problem is actually understanding what units `vibdisps` is...

> Thanks for diagnosing that. Can you update the docstring > > https://github.com/cclib/cclib/blob/592a8710704e97a1e17179d6f2d27cc5076bab9a/cclib/parser/data.py#L90 > and [https://github.com/cclib/cclib/blob/master/doc/sphinx/data_notes.rst](https://github.com/cclib/cclib/blob/master/doc/sphinx/data_notes.rst?rgh-link-date=2022-07-08T16%3A49%3A17Z) > > This is ready to go following that I need to try and...

I found code in Psi4 that will print normal modes in all reasonable forms and hacked it to get: | description | disp Li | disp H | |----------------------------------------------------------------------------|---------|--------| |...

Rebasing formatting changes is making it too difficult to review inside a PR. If we are unhappy with the number of commits in a PR, we should either: 1. "Squash...

From https://github.com/cclib/cclib/pull/568#discussion_r212835180, > let's have a convention to use only one tool if we want to auto-format. We have enough pep8 violations that it would make sense to format in...

Now that docs are easy to modify again, how would you like to do this? Will everything go in the already existing `development.rst`?

15. Preferred function usage: - When skipping lines, prefer using `skip_lines` and `skip_line` with a short message about line contents over repeated calls to `next(inputfile)`. - (see 6) Use `set_attribute("myattr",...

I am not seeing an IOp for 7/33. If you could provide an example output file, then we can discuss how this could be added as an attribute to cclib,...