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FIX: Harden ZPF error, fix bug in failing equilibrium calls. #120

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merged 6 commits into from Mar 27, 2020

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  • Fix bug where failing equilibrium calculations in ZPF error raised. This bug was introduced by c81a7d3, when it refactored the performance of calls to logpdf.
  • Add explicit tests that verify having SPECIES defined works for calculating phase boundary error. Everything was working, but I've added pycalphad's unpack_components in a few key places to make sure that changes in the pycalphad source that don't call unpack_components will continue to workin the future.
  • Add tests asserting phase boundary data where approximate compositions are input for stoichiometric compounds with infinitely repeating decimal compositions gives the correct likelihood when only that phase becomes stable.

Mapping v.Species could be dangerous since the components likely do not
include SPECIES and only pure elements. We should use unpack_components

It appears that we don't *need* it, almost out of luck, because all the
current consumers of species use unpack_components internally in the
important places, but this is updated no less.
This bug was introduced by c81a7d3, when it refactored the performance
of calls to logpdf
@bocklund bocklund merged commit 5ed7524 into master Mar 27, 2020
@bocklund bocklund deleted the zpf-error-species branch April 20, 2021 03:45
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