Minor tests updates

SMTG-Bham · Apr 10, 2024 · eec8cc0 · eec8cc0
1 parent bbba1fc
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Showing 5 changed files with 3 additions and 2 deletions.
diff --git a/docs/Cu2SiSe3_v_Cu_0_eigenvalue_plot.png b/docs/Cu2SiSe3_v_Cu_0_eigenvalue_plot.png
diff --git a/tests/data/remote_baseline_plots/CdTe_v_cd_m2_eigenvalue_plot.png b/tests/data/remote_baseline_plots/CdTe_v_cd_m2_eigenvalue_plot.png
diff --git a/tests/data/remote_baseline_plots/Cu2SiSe3_v_Cu_0_eigenvalue_plot.png b/tests/data/remote_baseline_plots/Cu2SiSe3_v_Cu_0_eigenvalue_plot.png
diff --git a/tests/test_analysis.py b/tests/test_analysis.py
@@ -2008,8 +2008,8 @@ def test_extrinsic_substitution_parsing_and_freysoldt_and_kumagai(self):
         print([str(warn.message) for warn in w])
         assert any(
             f"Estimated error in the Freysoldt (FNV) charge correction for defect {F_O_1_ent.name} is "
-            f"0.000 eV (i.e. which is greater than the `error_tolerance`: 0.000 eV). You may want to "
-            f"check the accuracy of the correction by plotting the site potential differences (using "
+            f"3.54e-04 eV (i.e. which is greater than the `error_tolerance`: 1.00e-05 eV). You may want "
+            f"to check the accuracy of the correction by plotting the site potential differences (using "
             f"`defect_entry.get_freysoldt_correction()` with `plot=True`). Large errors are often due "
             f"to unstable or shallow defect charge states (which can't be accurately modelled with "
             f"the supercell approach; see "

diff --git a/tests/test_chemical_potentials.py b/tests/test_chemical_potentials.py
@@ -329,6 +329,7 @@ def test_to_csv(self):
         reloaded_cpa = chemical_potentials.CompetingPhasesAnalyzer(self.stable_system)
         reloaded_cpa.from_csv("competing_phases.csv")
         reloaded_cpa_data = reloaded_cpa._get_and_sort_formation_energy_data()
+        print(pd.DataFrame(stable_cpa_data), pd.DataFrame(reloaded_cpa_data))  # for debugging
         assert pd.DataFrame(stable_cpa_data).equals(pd.DataFrame(reloaded_cpa_data))
 
         # check chem limits the same: