[Bug]: Molecules calc types still trying to import missing enums

materialsproject / emmet

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[Bug]: Molecules calc types still trying to import missing enums #1089

Closed tsmathis closed 1 month ago

tsmathis commented 1 month ago

Code snippet

No response

What happened?

qchem enums file got removed in #926. They are still getting imported here: init

@espottesmith, were they supposed to be removed?

Version

v0.84.2rc7

Which OS?

[ ] MacOS
[ ] Windows
[ ] Linux

Log output

No response

tsmathis commented 1 month ago

@tschaume, this regression should also put a hold on a full release

tsmathis commented 1 month ago

direct link to the diff in #926, link

tsmathis commented 1 month ago

see #1092 for PR that would add these back, still waiting for input though

espottesmith commented 1 month ago

Sorry I'm coming in late to this.

It doesn't really matter if they're included or not. If they're not, they'll be auto-generated upon import. In my mind, it makes slightly more sense not to have them included, because if you've made a change to the allowed levels of theory, calculation types, etc., the enums will only be regenerated if you first delete them and then let them regenerate. Not having the enums file present by default seems to potentially save a step.

tsmathis commented 1 month ago

Okay no problem, I overlooked the autogenerate behavior. I was having some import errors with the latest rc following the removal of the enums from version control, but that could be a misconfigured environment on my end.

Thanks for weighing in!