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nomad-coe / nomad-simulations

A NOMAD plugin containing base sections for simulations.
https://nomad-coe.github.io/nomad-simulations/
Apache License 2.0
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Moving simulation workflow definitions to this repo #100

Open JosePizarro3 opened 1 month ago

JosePizarro3 commented 1 month ago

@ladinesa and the others (@JFRudzinski @ndaelman-hu @Bernadette-Mohr)

I would like to start moving the SimulationWorkflow definitions here, under a sub-folder workflow in the schema packages defs of this package.

I also encountered some issues when releasing the Wannier90 parser in pypi and trying to add the current nomad-simulation-workflow-schema-plugin as it does not have a released version. In any case, this would be solved now if we moved everything here.

As a reference, this is the repo I will be transfering: https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow

JosePizarro3 commented 1 month ago

As a note, this is purely a moving of the class definitions here, not a fix nor we should care too much about the structure right now.

But maybe it is worth to come back to it later along the testing process.