FIX: Fix excluded model contributions #113
Merged
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This PR factors computing data quantities out into its own function (
get_data_quantities
) (out offit_formation_energy
) and fixes several bugs, which were all based on the units of excluded_model_contributions. The units of model parameters are[qty]/mole-formula
, while the datasets and Model quantities are call[qty]/mole-atoms
. Tests for these cases are intests/test_parameter_generation_utils.py
.idmix
was hardcoded as the excluded model contribution. Tested bytest_get_data_quantities_magnetic_energy
.excluded_model_contributions
had incorrectly been multiplied by an extra_site_ratio_normalization
. Tested bytest_get_data_quantities_mixing_entropy
andtest_get_data_quantities_AL_NI_VA_interaction
This PR also includes a small fix not overriding the SER reference state data from SGTE when creating new databases in parameter selection