Cleanup; remove unused suppress_warnings etc

SMTG-Bham · Jul 12, 2024 · 853c93f · 853c93f
1 parent 27ec104
commit 853c93f
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Showing 2 changed files with 7 additions and 14 deletions.
diff --git a/doped/interface/fermi_solver.py b/doped/interface/fermi_solver.py
@@ -633,13 +633,9 @@ def min_max_X(
             previous_value = current_value
             target_chem_pot = target_chem_pot.drop_duplicates(ignore_index=True)
 
-            new_vertices = []
-            for row in target_chem_pot.iterrows():
-                datum = row[1]
-                # get midpoint between current vertices and target_chem_pot
-                new_vertex = (current_vertices + datum) / 2
-                new_vertices.append(new_vertex)
-
+            new_vertices = [  # get midpoint between current vertices and target_chem_pot
+                (current_vertices + row[1]) / 2 for row in target_chem_pot.iterrows()
+            ]
             # Generate a new grid around the target_chem_pot that
             # does not go outside the bounds of the starting grid
             new_vertices_df = pd.DataFrame(new_vertices[0], columns=chempots_labels)
@@ -656,7 +652,7 @@ class FermiSolverDoped(FermiSolver):
     Args:
         defect_thermodynamics (DefectThermodynamics): The DefectThermodynamics object
           to use for the calculations.
-        bulk_dos_vr (str): The path to the vasprun.xml file containing the bulk DOS.
+        bulk_dos_vr_path (str): The path to the vasprun.xml file containing the bulk DOS.
     """
 
     def __init__(
@@ -679,6 +675,7 @@ def __init__(
             defect_thermodynamics=defect_thermodynamics,
             bulk_dos_vr_path=bulk_dos_vr_path,
             chempots=chempots,
+            el_refs=el_refs,
         )
 
         # Load the Vasprun object from the given file path
@@ -717,7 +714,7 @@ def _get_fermi_level_and_carriers(
             float: hole concentration
         """
         fermi_level, electrons, holes = self.defect_thermodynamics.get_equilibrium_fermi_level(  # type: ignore
-            bulk_dos_vr=self.bulk_dos,
+            bulk_dos=self.bulk_dos,
             chempots=chempots,
             limit=None,
             temperature=temperature,
@@ -899,16 +896,14 @@ def __init__(
         multiplicity_scaling=None,
         chempots: Optional[dict] = None,
         el_refs: Optional[dict] = None,
-        suppress_warnings=True,
     ):
         """
         Initialize the FermiSolverPyScFermi object.
         """
-        super().__init__(defect_thermodynamics, bulk_dos_vr_path, chempots)
+        super().__init__(defect_thermodynamics, bulk_dos_vr_path, chempots, el_refs)
         vr = Vasprun(self.bulk_dos)
         self.bulk_dos = self.DOS.from_vasprun(self.bulk_dos, nelect=vr.parameters["NELECT"])
         self.volume = vr.final_structure.volume
-        self.suppress_warnings = suppress_warnings
 
         if multiplicity_scaling is None:
             ms = self.defect_thermodynamics.defect_entries[0].defect.structure.volume / self.volume

diff --git a/doped/thermodynamics.py b/doped/thermodynamics.py
@@ -1721,8 +1721,6 @@ def get_quenched_fermi_level_and_concentrations(
             ``(fermi_level, e_conc, h_conc, conc_df, annealing_fermi_level, annealing_e_conc,
             annealing_h_conc, annealing_conc_df)``.
         """
-        # TODO: Update docstrings after `py-sc-fermi` interface written, to point toward it for more
-        #  advanced analysis
         if kwargs and any(i not in ["verbose", "tol", "skip_check"] for i in kwargs):
             raise ValueError(f"Invalid keyword arguments: {', '.join(kwargs.keys())}")