Add options to save equilibrium results during scheil simulation

[Chuangye-Wang]

This PR is mainly for saving the equilibrium results (with heat capacipty output) at each solidification step, and add it to the new attribute equilibrium_results in SolidificationResult class.

[sorkins]

@bocklund @nury12n having this optional functionality would be a big help for us, I read back through Hui's PR from awhile back and saw your comments and they seemed reasonable for a better long term solution. However, if you were open to this temporary optional solution it would be much appreciated so we could stop using our internal fork of scheil instead of the public repo.

[bocklund]

I have a local branch that is more Workspace-oriented that I'm behind on testing and pushing up to merge.

Would it be enough if you could provide a list of outputs to Scheil simulations to also pull properties out of Workspace (e.g. simulate_scheil_solidification(..., output="CPM") and/orsimulate_scheil_solidification(..., output=["CPM", "SM"])?

Or is there specific utility in being able to have the full xarray Dataset to be able to simulate, and then go back and pull properties out of the Dataset objects?

[bocklund]

I think being able to rely on the property framework features would a better experience and give more flexibility, but I'm open to also storing the equilibrium xarray Datasets if there's a need to do so

[sorkins]

Could you refer us to the branch? We could take a closer look and see what that would be like for us.

What you're talking about sounds like it would be sufficient for us.

[bocklund]

https://github.com/pycalphad/scheil/pull/39 - currently simulate_scheil_solidification works, but several things are broken. The idea in connection to this is that you could ask for things in simulate_scheil_solidification(..., output: list[str])

and then per temperature the code would do something like

def simulate_scheil_solidification(...):
    output_values = []
    while not_finished:
        ...
        # do calculation in the time step
        ...
        step_outputs = {}
        for output in outputs:
            step_outputs[output] = wks.get(output)
        output_values.append(step_outputs)

[sorkins]

@bocklund depending on the turnaround time for the Workspace conversion, would you be open to temporarily adding the optional tracking of the equilibrium results using this PRs method? (or it could just be left around for perhaps debugging purposes moving forward, whatever the preference is)

[sorkins]

@bocklund following up.

[Chuangye-Wang]

Closed as it's implemented in https://github.com/pycalphad/scheil/pull/39