minor tutorial update

SMTG-Bham · Jul 11, 2024 · 723eaf4 · 723eaf4
1 parent 54b73a0
commit 723eaf4
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Showing 2 changed files with 143 additions and 99 deletions.
diff --git a/doped/interface/fermi_solver.py b/doped/interface/fermi_solver.py
@@ -175,7 +175,7 @@ def scan_temperature(
 
  if chempots is None and limit is not None:
  chempots = self._get_limits(limit)
- else:
+ elif chempots is None and limit is None:
  raise ValueError("You must specify a limit or chempots dictionary.")
 
  if annealing_temperature_range is not None and quenching_temperature_range is not None:
@@ -297,7 +297,7 @@ def scan_dopant_concentration(
 
  if chempots is None and limit is not None:
  chempots = self._get_limits(limit)
- else:
+ elif chempots is None and limit is None:
  raise ValueError("You must specify a limit or chempots dictionary.")
 
  # Existing logic here, now correctly handling floats and lists
@@ -1298,7 +1298,7 @@ def grid_from_dataframe(
  # Combine points with their corresponding interpolated values
  grid_with_values = np.hstack((points_inside, values_inside.reshape(-1, 1)))
 
- return pd.DataFrame( # convert to DataFrame and set column names
+ return pd.DataFrame(
  grid_with_values,
- columns=[*list(independent_vars.columns), *dependent_variable],
+ columns=[*list(independent_vars.columns), dependent_variable],
  )
diff --git a/examples/py_sc_fermi_interface_tutorial.ipynb b/examples/py_sc_fermi_interface_tutorial.ipynb