benrich37
benrich37
@shyuep For `core.trajectory.Trajectory.write_Gaussian_log`, a handful of helper functions are required - right now they're being held in `core.trajectory` and are being made "private", but I wanted to check with you...
Thank you! I'm okay with its existence knowing that it's not just a problem on my end. I'm having trouble installing with strict to fix this issue (pip install -e...
> Thanks @benrich37, I will review this @mkhorton Sorry didn't see your comment, will pause on new commits until you're finished. Thank you! Edit: Also, it looks like there are...
> @benrich37 thanks for this PR and for your patience! Is the current branch up-to-date, and are there are specific areas of concern? Hey! Thank you for your comments! Sorry...
> There is a failing test that I am pretty sure is related to the changes to periodic table. Hi @shyuep ! Sorry yes - I thought it would be...
Quick update: some of the dataclasses are having issues calling attributes that used to work. Should be fixed soon. Edit: Fixed now.
@mkhorton - all modules are ready to review!
@DanielYang59 previous weird edits I made to some of the existing code in periodic_table.py has been reverted - now I just need to figure out what's wrong with my laptop's...
Note - I noticed from a merge conflict that some codespell exceptions were replaced by skipping certain files instead. To follow suit I'm replacing the exceptions I previously had in...
Closing this PR until planned changes to integrate inputs and outputs submodules are fully developed