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collect eq result for each step#33

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HUISUN24 wants to merge 1 commit into
pycalphad:masterfrom
HUISUN24:eq_outputs
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collect eq result for each step#33
HUISUN24 wants to merge 1 commit into
pycalphad:masterfrom
HUISUN24:eq_outputs

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@HUISUN24

@HUISUN24 HUISUN24 commented Nov 9, 2023

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Hi Brandon,

I added new functions into scheil to collect the eq results for each step. In that way, the results will be used to calculate the compositions and site fraction of each solid phase.

@bocklund

bocklund commented Nov 11, 2023

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I think this is a good idea, but I would like to see it implemented differently. I would suggest either

  1. Extract the information you want to add (e.g. X(phase) and Y(phase)) from the Datasetobjects and store them as lists of values, lists of dicts, in the SolidificationResult, or
  2. Concatenate the a list of Dataset objects together using xarray.concat. You may need to create a new dimension or coordinate for the simulation step

Also if you could make sure the tests pass and include an example of using this new addition to make a new plot or something, that'd be fantastic!

@nury12n

nury12n commented Jul 18, 2024

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With the Workspace API, I think it might be more useful to store the global conditions, chemical potentials and composition sets at each step, then we should be able to extract any properties that satisfies the ComputableProperty protocol.

@nury12n nury12n mentioned this pull request Jul 18, 2024
@bocklund

bocklund commented Nov 3, 2025

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Superseded by #39

@bocklund bocklund closed this Nov 3, 2025
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3 participants