Add calc_displacements_ellipsoid function

doped/core.py

@@ -1313,16 +1313,19 @@ def sc_entry_energy(self):
 
  def plot_site_displacements(
  self,
- separated_by_direction: Optional[bool] = False,
- relative_to_defect: Optional[bool] = False,
+ separated_by_direction: bool = False,
+ relative_to_defect: bool = False,
  vector_to_project_on: Optional[list] = None,
- use_plotly: Optional[bool] = False,
- mpl_style_file: Optional[PathLike] = "",
+ use_plotly: bool = False,
+ style_file: Optional[PathLike] = "",
  ):
  """
  Plot the site displacements as a function of distance from the defect
  site.
 
+ Set ``use_plotly = True`` to get an interactive ``plotly`` plot, useful
+ for analysis!
+
  Args:
  separated_by_direction (bool):
  Whether to plot the site displacements separated by the
@@ -1337,8 +1340,9 @@ def plot_site_displacements(
  (e.g. [0, 0, 1]). Defaults to None (e.g. the displacements are calculated
  in the cartesian basis x, y, z).
  use_plotly (bool):
- Whether to use plotly (True) or matplotlib (False).
- mpl_style_file (PathLike):
+ Whether to use ``plotly`` (``True``) or ``matplotlib`` (``False``).
+ Defaults to ``False``. Set to ``True`` to get an interactive plot.
+ style_file (PathLike):
  Path to a matplotlib style file to use for the plot. If None,
  uses the default doped style file.
  """
@@ -1350,7 +1354,7 @@ def plot_site_displacements(
  relative_to_defect=relative_to_defect,
  vector_to_project_on=vector_to_project_on,
  use_plotly=use_plotly,
- style_file=mpl_style_file,
+ style_file=style_file,
  )