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Workspace compat #34

Merged
merged 4 commits into from
Jul 19, 2024
Merged

Workspace compat #34

merged 4 commits into from
Jul 19, 2024

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nury12n
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@nury12n nury12n commented Jul 18, 2024

This makes the minimal changes to be compatible with Workspace.

Main changes are:

  • replace build_phase_records with PhaseRecordFactory
  • Add empty dict to phase_local_conditions when called _sample_phase_constitution
  • Update python versions in setup.py and pytest.yaml to be 3.9, 3.10, 3.11, 3.12


I suppose more integration with Workspace can be useful:

  • Replace calls to equilibrium with using a Workspace object(s)
  • Copying my comment from collect eq result for each step #33 : with the property framework, we may only need to store the global conditions, chemical potentials and composition sets at each iteration. Then any property that satisfies the ComputableProperty protocol can be extracted from a Scheil result.
    • Then we could use a similar API to do something like scheil_result.get("T", "FS") to get T and solid fraction
    • We may still have to store fraction_solid, fraction_liquid and potential phase_amounts (although this can be computed from NP and fraction_liquid) since they depend on the previous calculations and not just the current equilibrium calculation.

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@bocklund bocklund merged commit ff82d79 into pycalphad:master Jul 19, 2024
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2 participants