Initial Q-Chem input generator

cyllab / ccinput

Computational Chemistry Input Generator

https://ccinput.readthedocs.io

BSD 3-Clause "New" or "Revised" License

40 stars 7 forks source link

Closed berquist closed 1 year ago

berquist commented 1 year ago

Closes #3

RaphaelRobidas commented 1 year ago

The code looks good to me, is it ready to merge?

berquist commented 1 year ago

If you're ok with the commented-out tests and stray methods, then it does work.

RaphaelRobidas commented 1 year ago

If you plan on working some more on this PR this week, I will merge it afterwards

berquist commented 1 year ago

I can't guarantee that I'll get to it this week, so maybe it's best to not let it sit. I don't have any uncommitted changes right now.