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Workspace compatibility #10

Merged
merged 6 commits into from
Jul 30, 2024
Merged

Workspace compatibility #10

merged 6 commits into from
Jul 30, 2024

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nury12n
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@nury12n nury12n commented Jul 24, 2024 •
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Makes the necessary changes to make kawin compatible with the Workspace API.

TODOs:

  • Try to simplify some of the thermodynamic functions by directly using a Workspace object rather than making calls to equilibrium
  • Refactor phase record handling to make use of the caching in PhaseRecordFactory rather than pre-building all the phase records

nury12n
nury12n commented Jul 30, 2024
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kawin/tests/test_diffusion.py
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The values in this test changed by around 0.1-0.6%. This will be justified as the calculation of fluxes in the homogenization model was changed changed to avoid redundant equilibrium calculations and to correctly account for miscibility gaps.

@nury12n nury12n merged commit 4fd1161 into materialsgenomefoundation:main Jul 30, 2024
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