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Our MQMQA implementation uses chemical groups to decide how to extrapolate binary excess parameters in ternary systems. ChemSage DAT files seem to have syntax that allows users of the MQMQA to override the ternary extrapolation, as discussed in this thread on #389.
PR #389 introduced some support to parse these "overrides" into some simple data structures (pycalphad.io.cs_dat._process_chemical_group_override_string) so we can report warnings to users of these models that the extrapolated energies may be incorrect.
We should use these (or create new) data structures for these overrides and enter them into the phase models hints so they can be used with the ModelMQMQA._chemical_group_filter method to apply the overridden categorization of elements into nu or gamma (see ModelMQMQA.excess_mixing_energy or ModelMQMQA._Chi_mix) to give correct extrapolation behavior.
The text was updated successfully, but these errors were encountered:
Our MQMQA implementation uses chemical groups to decide how to extrapolate binary excess parameters in ternary systems. ChemSage DAT files seem to have syntax that allows users of the MQMQA to override the ternary extrapolation, as discussed in this thread on #389.
PR #389 introduced some support to parse these "overrides" into some simple data structures (
pycalphad.io.cs_dat._process_chemical_group_override_string
) so we can report warnings to users of these models that the extrapolated energies may be incorrect.We should use these (or create new) data structures for these overrides and enter them into the phase models hints so they can be used with the
ModelMQMQA._chemical_group_filter
method to apply the overridden categorization of elements intonu
orgamma
(seeModelMQMQA.excess_mixing_energy
orModelMQMQA._Chi_mix
) to give correct extrapolation behavior.The text was updated successfully, but these errors were encountered: