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make sure arguement is passed forward correctly
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alexsquires committed Sep 19, 2024
1 parent 7ac07e1 commit 6120732
Showing 1 changed file with 7 additions and 4 deletions.
11 changes: 7 additions & 4 deletions doped/interface/fermi_solver.py
Original file line number Diff line number Diff line change
Expand Up @@ -580,6 +580,7 @@ def equilibrium_solve(
el_refs=el_refs,
temperature=temperature,
effective_dopant_concentration=effective_dopant_concentration,
fixed_defects=fixed_defects,
)

with np.errstate(all="ignore"):
Expand Down Expand Up @@ -1022,6 +1023,7 @@ def scan_temperature(
el_refs=el_refs,
temperature=temperature,
effective_dopant_concentration=effective_dopant_concentration,
fixed_defects=fixed_defects,
)
for temperature in tqdm(temperature_range)
]
Expand Down Expand Up @@ -1577,6 +1579,7 @@ def scan_chempots(
effective_dopant_concentration=effective_dopant_concentration,
fix_charge_states=fix_charge_states,
free_defects=free_defects,
fixed_defects=fixed_defects,
)
for single_chempot_dict in chempots
]
Expand All @@ -1588,6 +1591,7 @@ def scan_chempots(
single_chempot_dict=single_chempot_dict,
temperature=temperature,
effective_dopant_concentration=effective_dopant_concentration,
fixed_defects=fixed_defects,
)
for single_chempot_dict in chempots
]
Expand Down Expand Up @@ -2374,8 +2378,8 @@ def grid_from_dataframe(mu_dataframe: pd.DataFrame, n_points: int = 100) -> pd.D
Generates a grid within the convex hull of the vertices.
This method creates a grid of points within the convex hull
defined by the input ``DataFrame``\'s independent variables.
It interpolates the values of the dependent variable over this
defined by the input ``DataFrame``\.
It interpolates the values of chemical potentials over this
grid, ensuring that all generated points lie within the convex
hull of the given vertices.
Expand All @@ -2396,8 +2400,7 @@ def grid_from_dataframe(mu_dataframe: pd.DataFrame, n_points: int = 100) -> pd.D
A ``DataFrame`` containing the points within the convex
hull along with their corresponding interpolated values of
the dependent variable. Each row represents a point in the
grid, with the last column containing the interpolated
dependent variable values.
grid.
"""
dependent_variable = mu_dataframe.columns[-1]
dependent_var = mu_dataframe[dependent_variable].to_numpy()
Expand Down

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