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Fixed-configuration residuals sorted site fractions by species name, but pycalphad sorts Model.site_fractions by escaped name (CU+1 -> CU_POS1). Species whose escaped names sort differently, e.g. CU+1 and CU2O, had their site fractions swapped.
Phase models accept `species` (name -> constituents and charge), which are added to the Database. Components must be elements, and species constituents must be components or input database elements. Datasets list elements as components. Species in sublattice configurations are looked up by name in the phase model and input database species, never parsed as formulas. Without species (`espei --check-datasets` without the new `--phase-models`), unresolved names emit a DatasetWarning and the dataset's components are not checked. Parameter generation references species endmembers to the GHSER functions of their elements and finds existing parameters by species name. Elements without reference data raise a ValueError unless the input database defines their GHSER function. VA and /- get no GHSER function. Species names in components are now an error.
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"species"key as input with a dictionary mapping species names to constituent elements and charge, mirroring how PyCalphad constructs species"components"should be pure elements. Phase constituents (which can be elements or species) can be used in specifying site fractions.Hwhich doesn't have an entry in ESPEI's SGTE91 data)These changes need PyCalphad
developat or after8a1a2c45(#755) to get fixes for reference state support when the reference phase has multiple species for the pure component (e.g. oxygen GAS may have (O, O2, O3)) - PyCalphad and ESPEI use the lowest energy endmember here rather than computing internal equilibrium.