Maximilian Scheurer

If you get the *exact* same error, you're still using an older version of PyContact. The culprit file has been removed more than two years ago 😄 Probably your environment...

Isn't the purpose of the integral factory that one does not return the ptr to the specific integral class? Do we want to change the other integral types in the...

> Since I already added some tests, I'm not sure what you have in mind here. The obvious missing tests are testing against Q-Chem. However I struggled with that on...

From the top of my head, it can be rationalized as follows: Electronic excitation refers to a single excitation and the corresponding properties, whereas ExcitedStates is kind of a collection...

Ups sorry 😂 I was away from my computer, so didn't check again... I need to think again why it was split up this way, it's been a while.

Hi, what lead you to the conclusion that `set_n_threads(num_threads)` does not affect the number of threads? `adcc` should definitely run in parallel setting that flag, at least for the officially...

Thanks for the contribution! This will, however, take some time to digest, but there are probably ways to make the integration of QED less "invasive" in the existing code structure,...

Nice, I will add stuff here 👍🏻 We can also use a v0.16.0 milestone in the following PRs to have a decent changelog.

Probably the reference data (adcc ref, that is) need to be re-generated once #175 is merged because that affects the data as well.

Will be closed by #177