Eric Berquist
Eric Berquist
https://github.com/cclib/cclib/issues/836 increases the importance of this issue. For a refresher, an ROHF calculation must follow: ```python assert len(data.homos) == 2 assert len(data.mocoeffs) == 1 assert len(data.moenergies) == 1 ``` and...
I'm thinking two stages: - one PR to implement the fixes and add either unit or regression tests, not sure which is best, but leaves `homos` as-is - another PR...
Once everything is confirmed working I'll break this up into a separate PR that's first just parsing Hirshfeld and/or CM5 atomic charges.
> This looks great! One thing minor -- I think this wouldn't be an issue in most cases, but out of precaution, we probably want to make it clear in...
Regressions are failing because older examples don't have Hirshfeld charges. Rather than skip all these and possibly bloat SP/SPun files with a bunch of different atomic charge types, maybe we...
1. There should be units in http://cclib.github.io/data.html for these fields, though others may be incomplete. 2. There is a general inconsistency between the thermochemistry units (which are atomic) and the...
The files look good.
This is just in case any other issues come up.
In the interest of time and not gobbling up all the work (I have open-source experience but am a Julia newcomer), I'm only going to attempt covariance and correlation.