Karol M. Langner
Karol M. Langner
After re-reading this, it sounds like parsing the SCF S**2 values, one for each geometry step as needed, is a good first step. Sounds good?
@berquist is there, in your mind, some other action item here other than fixing the GAMES-UK number?
> > A separate PR will add entries to testdata and whatever fixes are necessary to get the tests passing. > > I did need to make one small code...
Shiv, do you have a full logfile for testing?
I'm sad I didn't get around to this, pushing back to v.1.6.2.
Note to self: finish this before GSOC starts this year.
> Do the contributing guidelines need to be written by self or can I edit some other repo's? We have a bunch of very specific things we want to go...
Ah, we can now add some of things mentioned here with GitHub actions.
Thanks for the file @kjelljorner. Are you saying that second energy should be parsed in `mpenergies`?
Thanks for the details. So, it seems clear we need to at least parse that second energy into `mpenergies`, which will be easy enough. The other question is more of...