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adc-connect / adcc

adcc: Seamlessly connect your program to ADC
https://adc-connect.org
GNU General Public License v3.0
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Run example scripts on CI #142

Open maxscheurer opened 2 years ago

maxscheurer commented 2 years ago

It would be good to run the small/fast example scripts on CI to ensure that these remain intact.

maxscheurer commented 2 years ago

What's the best way to run the examples btw? We somehow need to select the files according to available host programs, etc., and I don't have a clean way to do this in mind yet 😄

mfherbst commented 2 years ago

That's a good point. I guess pyscf and psi4 are easy to install and then we just run all scripts that contain an 'import pyscf' or 'import psi4' and which don't contain a flag indicating that they are too expensive. That should cover 90%.

maxscheurer commented 2 years ago

Psi4 is not easy to install outside the conda env, and even there, it can become difficult, as @loriab and I discovered last week due to mixture of c-f and defaults channel 😄

I saw that you've tagged your DFTK examples with some comment, I think that's a nice solution!

mfherbst commented 2 years ago

I saw that you've tagged your DFTK examples with some comment, I think that's a nice solution!

Yes it works ok, but have reached a limit there in the sense that the number of examples becomes large enough that we need to think about a clever way to save ci time there ... but we choose an opt-out solution.