FIX: Dataset exclusion query for duplicated excluded model contributi…

…ons (#263)

This PR fixes a bug where fixed site fraction datasets containing duplicate excluded model contributions were filtered out and did not contribute to likelihood calculations. One example case that triggered the bug is when multiple tags apply the same excluded model contribution.

espei/error_functions/non_equilibrium_thermochemical_error.py

@@ -324,7 +324,7 @@ def get_thermochemical_data(dbf, comps, phases, datasets, model=None, weight_dic
                 if exclusion == tuple([]):
                     exc_search = (~where('excluded_model_contributions').exists()) & (where('solver').exists())
                 else:
-                    exc_search = (where('excluded_model_contributions').test(lambda x: tuple(sorted(x)) == exclusion)) & (where('solver').exists())
+                    exc_search = (where('excluded_model_contributions').test(lambda x: tuple(sorted(set(x))) == exclusion)) & (where('solver').exists())
                 curr_data = get_prop_data(comps, phase_name, prop, datasets, additional_query=exc_search)
                 curr_data = filter_sublattice_configurations(curr_data, constituents)
                 curr_data = filter_temperatures(curr_data)

tests/test_error_functions.py

@@ -100,6 +100,21 @@ def test_fixed_configuration_residual_function(datasets_db):
     assert np.isclose(likelihood, -14.28729, rtol=1e-6)
 
 
+def test_fixed_configuration_residual_function_duplicate_excluded_model_contributions(datasets_db):
+    """Datasets where a excluded model contribution is duplicated is in the excluded model contributions contributes to the residual"""
+    dbf = Database(CU_MG_TDB)
+    datasets_db.insert(CU_MG_HM_MIX_CUMG2_ANTISITE_DUPLICATE_EXCLUDED_MODEL_CONTRIBUTIONS)
+
+    residual_func = FixedConfigurationPropertyResidual(dbf, datasets_db, phase_models=None, symbols_to_fit=[])
+
+    # Regression test "truth" values - got values by running
+    residuals, weights = residual_func.get_residuals(np.asarray([]))
+    assert len(residuals) == len(weights)
+    assert np.allclose(residuals, [-10.0, -100.0])
+    likelihood = residual_func.get_likelihood(np.asarray([]))
+    assert np.isclose(likelihood, -14.28729, rtol=1e-6)
+
+
 def test_fixed_configuration_residual_with_internal_degrees_of_freedom(datasets_db):
     """Unstable endmembers in phases that have internal degrees of freedom should retain fixed internal DOF"""
     dbf = Database(CU_MG_TDB)

tests/testing_data.py

@@ -385,6 +385,28 @@
 """, Loader=YAML_LOADER)
 
 
+CU_MG_HM_MIX_CUMG2_ANTISITE_DUPLICATE_EXCLUDED_MODEL_CONTRIBUTIONS = yaml.load("""{
+  "components": ["CU", "MG", "VA"],
+  "phases": ["CUMG2"],
+  "solver": {
+    "sublattice_site_ratios": [1, 2],
+    "sublattice_configurations": [["CU", "MG"], ["MG", "CU"], ["MG", "MG"], ["CU", "CU"]],
+    "mode": "manual"
+  },
+  "conditions": {
+    "P": 101325,
+    "T": [300, 400],
+  },
+
+  "output": "HM_MIX",
+    "values":   [[[10, 11, 12, 13], [100, 101, 102, 103]]],
+  "reference": "FAKE DATA",
+  "comment": "FAKE DATA",
+  "excluded_model_contributions": ["idmix", "idmix"]
+}
+""", Loader=YAML_LOADER)
+
+
 CU_MG_HM_MIX_CUMG2_ALL_INVALID = yaml.load("""{
   "components": ["CU", "MG", "VA"],
   "phases": ["CUMG2"],