Use new MP API key explicitly in chempot grid test

SMTG-Bham · Jan 21, 2025 · 2641eb4 · 2641eb4
1 parent aa5728f
commit 2641eb4
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Showing 2 changed files with 11 additions and 6 deletions.
diff --git a/tests/test_chemical_potentials.py b/tests/test_chemical_potentials.py
@@ -919,6 +919,7 @@ def setUp(self):
         self.EXAMPLE_DIR = os.path.join(cwd, "../examples")
         self.chempots = loadfn(os.path.join(self.EXAMPLE_DIR, "Cu2SiSe3/Cu2SiSe3_chempots.json"))
         self.grid = chemical_potentials.ChemicalPotentialGrid(self.chempots)
+        self.new_MP_api_key = "UsPX9Hwut4drZQXPTxk4CwlCstrAAjDv"
 
     def test_init(self):
         assert isinstance(self.grid.vertices, pd.DataFrame)
@@ -948,7 +949,7 @@ def test_Na2FePO4F_chempot_grid(self):
         Test ``ChemicalPotentialGrid`` generation and plotting for a complex
         quinary system (Na2FePO4F).
         """
-        na2fepo4f_cp = chemical_potentials.CompetingPhases("Na2FePO4F")
+        na2fepo4f_cp = chemical_potentials.CompetingPhases("Na2FePO4F", api_key=self.new_MP_api_key)
         na2fepo4f_doped_chempots = chemical_potentials.get_doped_chempots_from_entries(
             na2fepo4f_cp.entries, "Na2FePO4F"
         )

diff --git a/tests/test_thermodynamics.py b/tests/test_thermodynamics.py
@@ -2786,8 +2786,8 @@ def setUpClass(cls):
         cls.defect_dict = loadfn(
             os.path.join(cls.module_path, "data/CdTe_LZ_defect_dict_v2.3_wout_meta.json.gz")
         )
-        cls.defect_thermo = DefectThermodynamics(cls.defect_dict)
-        cls.defect_thermo.chempots = cls.CdTe_chempots
+        cls.orig_defect_thermo = DefectThermodynamics(cls.defect_dict)
+        cls.orig_defect_thermo.chempots = cls.CdTe_chempots
 
         cls.fermi_dos = get_fermi_dos(
             os.path.join(cls.CdTe_EXAMPLE_DIR, "CdTe_prim_k181818_NKRED_2_vasprun.xml.gz")
@@ -2806,7 +2806,7 @@ def setUpClass(cls):
                 e_conc,
                 h_conc,
                 conc_df,
-            ) = cls.defect_thermo.get_fermi_level_and_concentrations(
+            ) = cls.orig_defect_thermo.get_fermi_level_and_concentrations(
                 # quenching to 300K (default)
                 cls.fermi_dos,
                 limit="Te-rich",
@@ -2818,7 +2818,7 @@ def setUpClass(cls):
                 annealing_fermi_level,
                 annealing_e_conc,
                 annealing_h_conc,
-            ) = cls.defect_thermo.get_equilibrium_fermi_level(
+            ) = cls.orig_defect_thermo.get_equilibrium_fermi_level(
                 scissored_dos,
                 limit="Te-rich",
                 temperature=anneal_temp,
@@ -2834,7 +2834,11 @@ def setUpClass(cls):
                 "conc_df": conc_df,
             }
 
-        cls.defect_thermo.bulk_dos = cls.fermi_dos  # reset FermiDos
+        cls.orig_defect_thermo.bulk_dos = cls.fermi_dos  # reset FermiDos
+
+    def setUp(self):
+        # avoid any overwriting (e.g. when using k10 DOS):
+        self.defect_thermo = deepcopy(self.orig_defect_thermo)
 
     def belas_linear_fit(self, T):  # linear fit of CdTe gap dependence with temperature
         return 1.6395 - 0.000438 * T