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theochem / ModelHamiltonian

Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
https://modelh.qcdevs.org
GNU Lesser General Public License v3.0
28 stars 17 forks source link

Activate pre-commit on GitHub #124

Closed tovrstra closed 4 months ago

tovrstra commented 5 months ago

We currently have pre-commit.ci only activated on a selection of repositories. Would you like ModelHamiltonian to be included in that list?

@PaulWAyers We may just activate it for all repositories, but I'm not sure if that is desirable?

PaulWAyers commented 5 months ago

I seem to recall that there was an issue having it activated for everything, perhaps the data repository was problematic. I think that @RichRick1 or @marco-2023 would remember.

@RichRick1 can at least tell if it should be activated on this one. I am fine having it activated everywhere (as long as it doesn't break things) as I prefer having a universal QC-Devs workflow/environment.

PaulWAyers commented 5 months ago

Yes, I remembered correctly. pre-commit doesn't work for the atomdb database repository. https://github.com/theochem/AtomDBdata/issues/8 I think it probably works for other repositories OK.

tovrstra commented 5 months ago

Oh, yes, I remember. I'll take care of it.

RichRick1 commented 4 months ago

@tovrstra we have pre-commit yaml file in the repo. Contributors still need to install pre-commit using pip, but once it's done, everything is working fine

Thanks for taking care of this!

tovrstra commented 4 months ago

I've added this repo to the list that will get checked with pre-commit.ci. This will be visible as an extra check in every new pull request and push to the main branch. If it doesn't show up, please, ping me.