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ENH/FIX: Convergence improvements for dilute case #332

merged 5 commits into from May 22, 2021


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@richardotis richardotis commented May 22, 2021

Fixes gh-271.

  • Sets MIN_SITE_FRACTION = 1e-16 (previously 8e-13)
  • Changes the minimum allowed composition condition to a constant, 1e-10, instead of 1000*MIN_SITE_FRACTION (previously 8e-10)
  • Fixes test_degree_of_ordering to have more significant digits of precision
  • Adds allowed_mass_residual inside of the minimizer, which automatically adjusts the mass residual tolerance for dilute calculations

@richardotis richardotis added this to the 0.9 milestone May 22, 2021
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codecov bot commented May 22, 2021

Codecov Report

Merging #332 (c33b469) into develop (db5086c) will increase coverage by 0.00%.
The diff coverage is 100.00%.

Impacted file tree graph

@@           Coverage Diff            @@
##           develop     #332   +/-   ##
  Coverage    87.34%   87.35%           
  Files           46       46           
  Lines         4521     4524    +3     
+ Hits          3949     3952    +3     
  Misses         572      572           
Impacted Files Coverage Δ
pycalphad/core/ 100.00% <100.00%> (ø)
pycalphad/core/ 94.32% <100.00%> (+0.12%) ⬆️
pycalphad/tests/ 97.14% <100.00%> (ø)
pycalphad/tests/ 100.00% <100.00%> (ø)

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@richardotis richardotis requested a review from bocklund May 22, 2021 17:20
pycalphad/core/ Outdated Show resolved Hide resolved
@richardotis richardotis merged commit 5c1d07b into develop May 22, 2021
@richardotis richardotis deleted the fix-issue271 branch May 22, 2021 20:16
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ipopt 3.13.1 correctness at equilibrium compositions near zero.
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