Moving simulation workflow definitions to this repo

[JosePizarro3]

@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]

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.

[JosePizarro3]

TODO:

• SimulationWorkflows (@JosePizarro3 @ladinesa)
• SerialSimulation and ParallelSimulation (@ladinesa @JosePizarro3)
• SinglePoint (@JosePizarro3 @ladinesa)
• GeometryOptimization (@ladinesa @ndaelman-hu)
• BeyondDFT (@JosePizarro3)
• DFTPlusTB (@JosePizarro3)
• DFTPlusGW (@JosePizarro3)
• PhotonPolarization (@JosePizarro3)
• XS (@JosePizarro3)
• DFTPlusTBPlusDMFT (@JosePizarro3)
• DMFTPlusMaxEnt (@JosePizarro3)
• ChemicalReaction (needed?) (@EBB2675 @ndaelman-hu, also NEB?)
• Elastic (@ladinesa @JFRudzinski you decide about this)
• EquationOfState (@ladinesa @JFRudzinski you decide about this)
• MolecularDynamics (@Bernadette-Mohr @JFRudzinski)
• Phonon (@ladinesa @ndaelman-hu)
• Thermodynamics (@JFRudzinski @Bernadette-Mohr)

(Don't mind the notifications you are having for now)

[JFRudzinski]

Thanks Chema, I will migrate MD and also take a look at the others that you tagged me on. What is your timeline / priority on this?

[JosePizarro3]

What is your timeline / priority on this?

None, really. I think it depends on what workflows you need to define for your parsers. I want to move SimulationWorkflow, SinglePoint tho, so you can use it from this repo using the new data schema.

[JosePizarro3]

My suggestion: work on the parsers and extend the workflow there, so for debugging it does not feel too complicated. When you are ready, move the schema here

[JFRudzinski]

ok cool, I think I will move the MD stuff over sooner than later, so that I can integrate with physical properties

[ndaelman-hu]

I'm confused: wasn't this what we were going to discuss 1st week of Oct.?

[JFRudzinski]

I think that is more for discussing restructuring of the workflow schema. We had already decided before that we would move it into nomad-simulations (or at least that was my understanding)

[JosePizarro3]

Our discussion in Oct is going to be mainly about Activity vs Workflow, but we will touch this part too. I just needed a place where to put which classes we need to transfer from simulationworkflowschema to here, but you don't need to work on this yet if you don't want to.

I'll let you know once the SinglePoint is already merged.