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FIX: Fix PyCalphad Model.ast being defined in moles of formula units #295

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Merged
bocklund merged 3 commits into from
Sep 28, 2026
Merged

FIX: Fix PyCalphad Model.ast being defined in moles of formula units #295

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7cff49f
Update fitting steps for per-formula-unit pycalphad Model AST
bocklund Aug 18, 2026
2df5930
Merge branch 'master' into refactor-ast-formula-units
bocklund Sep 19, 2026
7039276
Cleanup irrelevant volume changes
bocklund Sep 19, 2026
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8 changes: 4 additions & 4 deletions espei/parameter_selection/fitting_steps.py
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Original file line number Diff line number Diff line change
Expand Up @@ -229,11 +229,11 @@ def shift_reference_state(cls, desired_data: [Dataset], fixed_model: Model, mole
if occupancy is None:
raise ValueError('Cannot have a _MIX property without sublattice occupancies.')
else:
values[..., config_idx] += cls.transform_feature(fixed_model.models['ref'])*mole_atoms_per_mole_formula_unit
values[..., config_idx] += cls.transform_feature(fixed_model.models['ref'])
else:
raise ValueError(f'Unknown property to shift: {dataset["output"]}')
for excluded_contrib in unique_excluded_contributions:
values[..., config_idx] += cls.transform_feature(fixed_model.models[excluded_contrib])*mole_atoms_per_mole_formula_unit
values[..., config_idx] += cls.transform_feature(fixed_model.models[excluded_contrib])
total_response.append(values.flatten())
return total_response

Expand All @@ -253,8 +253,8 @@ def get_response_vector(cls, fixed_model: Model, fixed_portions: [symengine.Basi
site_fractions = list(itertools.chain(*site_fractions))

data_qtys = np.concatenate(cls.shift_reference_state(data, fixed_model, mole_atoms_per_mole_formula_unit), axis=-1)
# Remove existing partial model contributions from the data, convert to per mole-formula units
data_qtys = data_qtys - cls.transform_feature(fixed_model.ast)*mole_atoms_per_mole_formula_unit
# Remove existing partial model contributions from the data
data_qtys = data_qtys - cls.transform_feature(fixed_model.ast)
# Subtract out high-order (in T) parameters we've already fit, already in per mole-formula units
data_qtys = data_qtys - cls.transform_feature(sum(fixed_portions))
# If any site fractions show up in our rhs that aren't in these
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2 changes: 1 addition & 1 deletion tests/test_parameter_generation_utils.py
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Expand Up @@ -97,7 +97,7 @@ def test_get_response_vector_AL_NI_VA_interaction():
""")
mod = Model(dbf, ['AL', 'NI', 'VA'], 'BCC_B2')
dd = {ky: 0.0 for ky in mod.models.keys()}
dd['GM'] = NEW_GM
dd['G'] = NEW_GM * mod._site_ratio_normalization
mod.models = dd
print(mod.HM)
config_tup = (('AL',), ('NI', 'VA'), ('VA',))
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