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Pourbaix fix #1785

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merged 5 commits into from Mar 4, 2020
Merged

Pourbaix fix #1785

merged 5 commits into from Mar 4, 2020

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montoyjh
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@montoyjh montoyjh commented Mar 4, 2020

Fix to two bugs in Pourbaix Diagram code

  • Fixes issue where Pourbaix diagram was considering MultiEntries where reaction calculator finds a balanced reaction with no product.
  • Fixes issue with MPRester PourbaixEntry processing due to Entry refactor. Specifically, _energy/uncorrected_energy mix-up.

TODO (if any)

The regression test that I've added is heavier than I'd like (on an already too-heavy set of tests for the pourbaix_diagram module), I can create a more minimal test that encapsulates the issue more neatly, but will need a bit more time to do so, so figured I'd issue the PR in case the bug fixes are a priority.

@shyuep shyuep merged commit fe21ff1 into materialsproject:master Mar 4, 2020
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shyuep commented Mar 4, 2020

Thanks!

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3 participants