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nomad-coe / electronic-parsers

Apache License 2.0
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Remove workflow schema from nomad #188

Closed ladinesa closed 7 months ago

ladinesa commented 7 months ago

Simulation workflow schema are moved to a plug in https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow. References to the old schema are removed.

ladinesa commented 7 months ago

@ndaelman-hu can I simply merge this? I would like to merge the nomad mr soonish. thanks

ndaelman-hu commented 7 months ago

@JosePizarro3 it's good that you know this migration happened.

ladinesa commented 7 months ago

Pls double-check ./electronicparsers/charmm/metainfo/charmm.py, line 1335: class MolecularDynamics(simulation.workflow.MolecularDynamics):.

A cursory search did not indicate any other occurrences. I have the impression that you used sed to replace the pattern, but only applied it to nomad.datamodel.metainfo.simulation.workflow. There's also the option to use Rename Symbol in VS, which tends to have a better coverage.

Overall, I like this change. It's much clearer and will help with migrating to base classes. Thx!

nice catch thanks