Eric Berquist

It looks like the output file from the calculation I ran is just...missing a huge chunk in the middle (all of SCF) and gets cut off in a weird location....

> This pull request in general looks great, thanks! Though, I want to make sure I understand. Shiv's files and yours produce the same output, so the nwchem parser was...

I think you have to run them as modules, not loose files. For example, to run the ORCA TDDFT tests the old way, ```bash python -m test.test_data --terse ORCA TD...

If we can polish off the outstanding PRs, this is easy for 1.5.4.

Do we also want to convert every file to UTF-8? Most are ASCII.

@LawrenceSpear Is there anything specific that you are interested in? It may be worth a new, separate issue.

> FREQ, FR-COORD, and FR-NORM-COORD. I know for sure that ccib outputs FREQ in normal situations, but in this case, ORCA 5.0.3 is not parsed correctly and throws an error....

Thanks @kjelljorner for all the work here. I agree that it isn't ideal situation. Unlike a regular MP2 calculation, where `scfenergies` is still valid (it's just Hartree-Fock), in a DHDFT...

I can't help you right now, but one thing to be aware of: I see all your links point to someone else's fork of cclib. Make sure you clone and...

> If there is any interest in testing ccget as a script, can we consider using bash scripts? I am definitely interested in this.