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mtzgroup / chemcloud-client

Python client for TeraChem Cloud
MIT License
11 stars 3 forks source link

Added py.typed file to enable type checking in projects that use chemcloud #61

Closed jevandezande closed 2 months ago

coltonbh commented 2 months ago

Thanks, @jevandezande . Forgot to include this! Will ship a new release now...

coltonbh commented 2 months ago

@jevandezande You should also be aware I just made a minor breaking change. I renamed Molecule to Structure and the associated methods on objects that refer to .molecule are updated to .structure. I've included a small backwards compatibility layer with depreciation warnings, so everything should still work, but FYI. This got released last night with a new ChemCloud Server and BigChem that also support this change. Docker containers are built and available on Docker Hub, so a redeploy for your system should be straightforward :)

coltonbh commented 2 months ago

Published as 0.10.1

jevandezande commented 2 months ago

@coltonbh, that breaking change was what prompted this. I agree with the name change, and it was an easy update. Thanks.

coltonbh commented 2 months ago

Great thanks! Yes--I'll try to make as few breaking changes as possible especially now that other people are using the project... This change felt important as I'm getting into some catalysis work and it became obvious that the Molecule object was often a superstructure of many molecules and not really a Molecule itself. I'll be adding code for fragments and such in the future and wanted to start adjusting the nomenclature to be in harmony with this.

Thanks!