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materialsproject · Dec 14, 2023 · 408fc01 · 408fc01
1 parent 7c4a5c7
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Showing 2 changed files with 18 additions and 2 deletions.
diff --git a/pymatgen/analysis/defects/plotting/optics.py b/pymatgen/analysis/defects/plotting/optics.py
@@ -316,7 +316,24 @@ def _plot_matrix_elements(
 
 
 def _get_dataframe(d_eigs: dict, me_plot_data: list[tuple]) -> pd.DataFrame:
-    """Convert the eigenvalue and matrix element data into a pandas dataframe."""
+    """Convert the eigenvalue and matrix element data into a pandas dataframe.
+
+    Args:
+        d_eigs:
+            The dictionary of eigenvalues for the defect state. In the format of
+            (iband, ikpt, ispin) -> eigenvalue
+        me_plot_data:
+            A list of tuples in the format of (iband, ikpt, ispin, eigenvalue, matrix element)
+
+    Returns:
+        A pandas dataframe with the following columns:
+            ib: The band index of the state the arrow is pointing to.
+            jb: The band index of the defect state.
+            kpt: The kpoint index of the state the arrow is pointing to.
+            spin: The spin index of the state the arrow is pointing to.
+            eig: The eigenvalue of the state the arrow is pointing to.
+            M.E.: The matrix element of the transition.
+    """
     _, ikpt, ispin = next(iter(d_eigs.keys()))
     df = pd.DataFrame(
         me_plot_data,

diff --git a/pymatgen/analysis/defects/plotting/phases.py b/pymatgen/analysis/defects/plotting/phases.py
@@ -102,7 +102,6 @@ def _convex_hull_2d(
     points: list[dict],
     x_element: Element,
     y_element: Element,
-    tol: float = 0.001,
     competing_phases: list = None,
 ) -> list[dict]:
     """Compute the convex hull of a set of points in 2D.