fix ZeroDivisionError in fermisolver test

SMTG-Bham · Jan 8, 2025 · 6454aca · 6454aca
1 parent 9f11297
commit 6454aca
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Showing 2 changed files with 13 additions and 7 deletions.
diff --git a/doped/thermodynamics.py b/doped/thermodynamics.py
@@ -6602,7 +6602,7 @@ def _generate_annealed_defect_system(
         initial_conc_dict = defect_system.concentration_dict()  # concentrations at initial temperature
 
         # Exclude the free_defects, carrier concentrations and Fermi level from fixing
-        all_free_defects = ["Fermi Energy", "n0", "p0", *free_defects]
+        all_free_defects = ["Dopant", "Fermi Energy", "n0", "p0", *free_defects]
 
         # Get the fixed concentrations of non-exceptional (not-free) defects
         decomposed_conc_dict = defect_system.concentration_dict(decomposed=True)
@@ -6627,7 +6627,7 @@ def _generate_annealed_defect_system(
                     if key in list(fixed_concs.keys()):
                         v.fix_concentration(fixed_concs[key] / 1e24 * defect_system.volume)
 
-            elif defect_species.name in fixed_concs:
+            elif defect_species.name in fixed_concs and defect_species.name:
                 defect_species.fix_concentration(
                     fixed_concs[defect_species.name] / 1e24 * defect_system.volume
                 )

diff --git a/tests/test_fermisolver.py b/tests/test_fermisolver.py
@@ -631,17 +631,23 @@ def test_pseudo_equilibrium_solve_doped_backend(self, backend):
             concentrations["Holes (cm^-3)"].iloc[0], self.CdTe_anneal_800K_eff_1e16_h_conc, rtol=1e-3
         )
 
-        fermisolver_concentrations = concentrations["Concentration (cm^-3)"]
+        fermisolver_concentrations = concentrations["Concentration (cm^-3)"].copy()
+
+        # Only modify if backend is "py-sc-fermi"
         if backend == "py-sc-fermi":
-            fermisolver_concentrations["Te_i_Td_Te2.83"] = fermisolver_concentrations["Te_i_Td_Te2.83_a"]
-            fermisolver_concentrations = fermisolver_concentrations.drop(
-                ["Te_i_Td_Te2.83_a", "Te_i_Td_Te2.83_b"],
+            # Rename "Te_i_Td_Te2.83_a" to "Te_i_Td_Te2.83" (same position in the Series)
+            fermisolver_concentrations = fermisolver_concentrations.rename(
+                {"Te_i_Td_Te2.83_a": "Te_i_Td_Te2.83"}
             )
+            # Drop "Te_i_Td_Te2.83_b" to remove it completely
+            fermisolver_concentrations = fermisolver_concentrations.drop("Te_i_Td_Te2.83_b")
+
+        # Final assertion to compare with expected data
         pd.testing.assert_series_equal(
             self.CdTe_anneal_800K_eff_1e16_conc_df["Concentration (cm^-3)"],
             fermisolver_concentrations,
             rtol=1e-3,
-        )  # also checks the index and ordering
+        )
 
     def test_pseudo_equilibrium_solve_mocked_py_sc_fermi_backend(self):
         """