Repository: janosh/pymatviz (language: python)

Issue:
Several possible improvements for `ptable_heatmap` plotter
I noticed several minor issues with `ptable_heatmap` plotter:
- The font style of the text in each tile and colorbar title cannot be controlled individually (only a single `text_style` arg is allowed). (Maybe the new implementation would fix this automatically because they would be separate objects then)
- The colormap is named as `colorscale`, maybe rename it to `colormap` for consistency with `matplotlib` and other parts of the code?
- The default setting doesn't format numbers in (-1, 1) range well, see the below example (data for Ag and Zn is 0.93 and -0.43). Manually set `fmt` fixes the issue though.

  ![test_plot](https://github.com/janosh/pymatviz/assets/80093591/b476c9ff-ee84-452a-87c7-9ed6cabc3134)

- Should we add an option to allow easy hiding of the Lanthanum and Actinium series (maybe there is already one that I'm not aware of)? 



Discussion / hints:
thanks! all great suggestions. 👍 

> The colormap is named as colorscale, maybe rename it to colormap for consistency with matplotlib and other parts of the code?

it used to be `colormap` but at some point i renamed to `colorscale` with `ptable_heatmap_plotly`. `plotly` and `matplotlib` have differing terminology here. i'm leaning towards keeping `colorscale` but happy to hear other views.

> The default setting doesn't format numbers in (0, 1) range well, see the below example (data for Ag and Zn is 0.93 and -0.43). Manually set fmt fixes the issue though.

thanks for reporting, that's terrible default behavior!

> Should we add an option to allow easy hiding of the Lanthanum and Actinium series (maybe there is already one that I'm not aware of)?

let's do it!

> > The colormap is named as colorscale, maybe rename it to colormap for consistency with matplotlib and other parts of the code?
> 
> it used to be `colormap` but at some point i renamed to `colorscale` with `ptable_heatmap_plotly`. `plotly` and `matplotlib` have differing terminology here. i'm leaning towards keeping `colorscale` but happy to hear other views.

Thanks for the input. I'm not quite sure either. Let's keep it as is for now.

> > Should we add an option to allow easy hiding of the Lanthanum and Actinium series (maybe there is already one that I'm not aware of)?
> 
> let's do it!

I would push a PR to add this soon :)


i think "impute" is being misused here. it usually means inferring a likely value from context/experience. not sure what you mean by "zero: impute with zeros"

https://github.com/janosh/pymatviz/blob/492cd5301f9b241291a49f24a4d8adbbd50ae5c6/pymatviz/ptable.py#L310-L315
Thanks for bringing this up. I used the word "impute" just like the [`scikit-learn` documents do](https://scikit-learn.org/stable/modules/impute.html) (maybe I misunderstood):
> A better strategy is to impute the missing values, i.e., to infer them from the known part of the data. See the glossary entry on [imputation](https://scikit-learn.org/stable/glossary.html#term-imputation).

> One type of imputation algorithm is univariate, which imputes values in the i-th feature dimension using only non-missing values in that feature dimension (e.g. [SimpleImputer](https://scikit-learn.org/stable/modules/generated/sklearn.impute.SimpleImputer.html#sklearn.impute.SimpleImputer)). By contrast, multivariate imputation algorithms use the entire set of available feature dimensions to estimate the missing values (e.g. [IterativeImputer](https://scikit-learn.org/stable/modules/generated/sklearn.impute.IterativeImputer.html#sklearn.impute.IterativeImputer)).

And answer from ChatGPT:
> Q: I want advice on using the word "impute" in data science, can I say "missing values would be imputed with zeros" to describe a case where zeros would placed in place of missing values?
> 
> A: Yes, you can certainly use "impute" in that context. In data science, "imputation" refers to the process of replacing missing or null values with substituted values. So, saying "missing values would be imputed with zeros" is a clear and appropriate way to describe replacing missing values with zeros in your dataset. It's a common practice in data preprocessing to handle missing data before analysis or modeling.

Maybe I should clarify the docstring? In that part, I listed two available missing value imputation strategies (`Literal["zero", "mean"]`), where `zero` correspond to the missing value imputation strategy where missing values are imputed with zeros.

Fix patch:
diff --git a/assets/ptable-heatmap-splits.svg b/assets/ptable-heatmap-splits.svg
index ed1af5e6..b69de285 100644
--- a/assets/ptable-heatmap-splits.svg
+++ b/assets/ptable-heatmap-splits.svg
@@ -1,1 +1,1 @@
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\ No newline at end of file
diff --git a/examples/_generate_assets.py b/examples/_generate_assets.py
index 1dddb553..e994ef4f 100644
--- a/examples/_generate_assets.py
+++ b/examples/_generate_assets.py
@@ -232,6 +232,7 @@
     colormap="coolwarm",
     start_angle=135,
     cbar_title="Periodic Table Evenly-Split Heatmap Plots",
+    hide_f_block=True,
 )
 save_and_compress_svg(fig, "ptable-heatmap-splits")
 
diff --git a/pymatviz/ptable.py b/pymatviz/ptable.py
index 7693fdf2..0f51832b 100644
--- a/pymatviz/ptable.py
+++ b/pymatviz/ptable.py
@@ -30,6 +30,10 @@
 
     import plotly.graph_objects as go
 
+# Column names used for ptable data
+element_col = "Element"
+value_col = "Value"
+
 # Data types supported by ptable plotters
 SupportedValueType = Union[Sequence[float], np.ndarray]
 
@@ -235,8 +239,8 @@ def data_preprocessor(data: SupportedDataType) -> pd.DataFrame:
         OR
         >>> data_df: pd.DataFrame = pd.DataFrame(
             data_dict.items(),
-            columns=["Element", "Value"]
-            ).set_index("Element")
+            columns=[{element_col}, {value_col}]
+            ).set_index({element_col})
 
         OR
         >>> data_series: pd.Series = pd.Series(data_dict)
@@ -256,7 +260,7 @@ def data_preprocessor(data: SupportedDataType) -> pd.DataFrame:
     def set_vmin_vmax(df: pd.DataFrame) -> pd.DataFrame:
         """Write vmin and vmax to DataFrame metadata."""
         # flatten up to triple nested lists
-        values = df["Value"].explode().explode().explode()
+        values = df[value_col].explode().explode().explode()
         numeric_values = pd.to_numeric(values, errors="coerce")
 
         df.attrs["vmin"] = numeric_values.min()  # ignores NaNs
@@ -268,19 +272,19 @@ def set_vmin_vmax(df: pd.DataFrame) -> pd.DataFrame:
         data_df = data
 
     elif isinstance(data, pd.Series):
-        data_df = data.to_frame(name="Value")
-        data_df.index.name = "Element"
+        data_df = data.to_frame(name=value_col)
+        data_df.index.name = element_col
 
     elif isinstance(data, dict):
-        data_df = pd.DataFrame(data.items(), columns=["Element", "Value"]).set_index(
-            "Element"
-        )
+        data_df = pd.DataFrame(
+            data.items(), columns=[element_col, value_col]
+        ).set_index(element_col)
 
     else:
         raise TypeError(f"Unsupported data type, choose from: {SupportedDataType}.")
 
     # Convert all values to np.array
-    data_df["Value"] = data_df["Value"].map(
+    data_df[value_col] = data_df[value_col].map(
         lambda x: np.array([x]) if isinstance(x, float) else np.array(x)
     )
 
@@ -318,9 +322,11 @@ class PTableProjector:
 
     def __init__(
         self,
+        *,
         data: SupportedDataType,
         colormap: str | Colormap | None,
         plot_kwargs: dict[str, Any] | None = None,
+        hide_f_block: bool | None = None,
     ) -> None:
         """Initialize a ptable projector.
 
@@ -332,6 +338,8 @@ def __init__(
             colormap (str | Colormap | None): The colormap to use.
             plot_kwargs (dict): Additional keyword arguments to
                 pass to the plt.subplots function call.
+            hide_f_block: Hide f-block (Lanthanum and Actinium series). Defaults to
+                None, meaning hide if no data is provided for f-block elements.
         """
         # Get colormap
         self.cmap: Colormap = colormap
@@ -339,10 +347,26 @@ def __init__(
         # Preprocess data
         self.data: pd.DataFrame = data
 
+        if hide_f_block is None:
+            hide_f_block = bool(
+                {
+                    atom_num
+                    for atom_num in [*range(57, 72), *range(89, 104)]  # rare earths
+                    # check if data is present for f-block elements
+                    if (elem := Element.from_Z(atom_num).symbol) in self.data.index  # type: ignore[union-attr]
+                    and self.data.loc[elem, value_col]  # type: ignore[union-attr]
+                }
+            )
+
+        self.hide_f_block = hide_f_block
+
         # Initialize periodic table canvas
         n_periods = df_ptable.row.max()
         n_groups = df_ptable.column.max()
 
+        if self.hide_f_block:
+            n_periods -= 3
+
         # Set figure size
         plot_kwargs = plot_kwargs or {}
         plot_kwargs.setdefault("figsize", (0.75 * n_groups, 0.75 * n_periods))
@@ -355,38 +379,22 @@ def __init__(
 
     @property
     def cmap(self) -> Colormap | None:
-        """The global Colormap.
-
-        Returns:
-            Colormap: The Colormap used.
-        """
+        """The periodic table's matplotlib Colormap instance."""
         return self._cmap
 
     @cmap.setter
     def cmap(self, colormap: str | Colormap | None) -> None:
-        """The global colormap used.
-
-        Args:
-        colormap (str | Colormap | None): The colormap to use.
-        """
+        """Set the periodic table's matplotlib Colormap instance."""
         self._cmap = None if colormap is None else plt.get_cmap(colormap)
 
     @property
     def data(self) -> pd.DataFrame:
-        """The preprocessed data.
-
-        Returns:
-            pd.DataFrame: The preprocessed data.
-        """
+        """The preprocessed data."""
         return self._data
 
     @data.setter
     def data(self, data: SupportedDataType) -> None:
-        """Set and preprocess the data, also set normalizer.
-
-        Args:
-            data (SupportedDataType): The data to be used.
-        """
+        """Set and preprocess the data. Also set normalizer."""
         # Preprocess data
         self._data: pd.DataFrame = data_preprocessor(data)
 
@@ -404,6 +412,7 @@ def add_child_plots(
         self,
         child_plotter: Callable[[plt.axes, Any], None],
         child_args: dict[str, Any],
+        *,
         ax_kwargs: dict[str, Any],
         on_empty: Literal["hide", "show"] = "hide",
     ) -> None:
@@ -416,6 +425,10 @@ def add_child_plots(
             on_empty: Whether to "show" or "hide" tiles for elements without data.
         """
         for element in Element:
+            # Hide f-block
+            if self.hide_f_block and (element.is_lanthanoid or element.is_actinoid):
+                continue
+
             # Get axis index by element symbol
             symbol: str = element.symbol
             row, column = df_ptable.loc[symbol, ["row", "column"]]
@@ -423,7 +436,9 @@ def add_child_plots(
 
             # Get and check tile data
             try:
-                plot_data: np.ndarray | Sequence[float] = self.data.loc[symbol, "Value"]
+                plot_data: np.ndarray | Sequence[float] = self.data.loc[
+                    symbol, value_col
+                ]
             except KeyError:  # skip element without data
                 plot_data = None
 
@@ -459,6 +474,10 @@ def add_ele_symbols(
 
         # Add symbol for each element
         for element in Element:
+            # Hide f-block
+            if self.hide_f_block and (element.is_lanthanoid or element.is_actinoid):
+                continue
+
             # Get axis index by element symbol
             symbol: str = element.symbol
             row, column = df_ptable.loc[symbol, ["row", "column"]]
@@ -473,6 +492,7 @@ def add_colorbar(
         self,
         title: str,
         coords: tuple[float, float, float, float] = (0.18, 0.8, 0.42, 0.02),
+        *,
         cbar_kwargs: dict[str, Any] | None = None,
         title_kwargs: dict[str, Any] | None = None,
     ) -> None:
@@ -635,7 +655,8 @@ def ptable_heatmap(
     label_font_size: int = 16,
     value_font_size: int = 12,
     tile_size: float | tuple[float, float] = 0.9,
-    rare_earth_voffset: float = 0.5,
+    f_block_voffset: float = 0.5,
+    hide_f_block: bool | None = None,
     **kwargs: Any,
 ) -> plt.Axes:
     """Plot a heatmap across the periodic table of elements.
@@ -702,8 +723,10 @@ def ptable_heatmap(
         cbar_coords (tuple[float, float, float, float]): Color bar position and size:
             [x, y, width, height] anchored at lower left corner of the bar. Defaults to
             (0.18, 0.8, 0.42, 0.05).
-        rare_earth_voffset (float): Vertical offset for lanthanides and actinides
+        f_block_voffset (float): Vertical offset for lanthanides and actinides
             (row 6 and 7) from the rest of the periodic table. Defaults to 0.5.
+        hide_f_block (bool): Hide f-block (Lanthanum and Actinium series). Defaults to
+            None, meaning hide if no data is provided for f-block elements.
         **kwargs: Additional keyword arguments passed to plt.figure().
 
     Returns:
@@ -778,6 +801,9 @@ def tick_fmt(val: float, _pos: int) -> str:
     ) | (text_style or {})
 
     for symbol, row, column, *_ in df_ptable.itertuples():
+        if hide_f_block and (row in (6, 7)):
+            continue
+
         period = n_rows - row  # invert row count to make periodic table right side up
         tile_value = values.get(symbol)
 
@@ -814,7 +840,7 @@ def tick_fmt(val: float, _pos: int) -> str:
             # replace shortens scientific notation 1e+01 to 1e1 so it fits inside cells
             label = label.replace("e+0", "e")
         if period < 3:  # vertical offset for lanthanides + actinides
-            period += rare_earth_voffset
+            period += f_block_voffset
         rect = Rectangle(
             (column, period), tile_width, tile_height, edgecolor="gray", facecolor=color
         )
@@ -900,6 +926,7 @@ def ptable_heatmap_splits(
     cbar_coords: tuple[float, float, float, float] = (0.18, 0.8, 0.42, 0.02),
     cbar_title: str = "Values",
     on_empty: Literal["hide", "show"] = "hide",
+    hide_f_block: bool | None = None,
     ax_kwargs: dict[str, Any] | None = None,
     symbol_kwargs: dict[str, Any] | None = None,
     plot_kwargs: dict[str, Any]
@@ -943,6 +970,8 @@ def ptable_heatmap_splits(
         cbar_kwargs (dict): Keyword arguments passed to fig.colorbar().
         on_empty ('hide' | 'show'): Whether to show or hide tiles for elements without
             data. Defaults to "hide".
+        hide_f_block (bool): Hide f-block (Lanthanum and Actinium series). Defaults to
+            None, meaning hide if no data is provided for f-block elements.
         plot_kwargs (dict): Additional keyword arguments to
                 pass to the plt.subplots function call.
 
@@ -964,6 +993,7 @@ def ptable_heatmap_splits(
         data=data,
         colormap=colormap,
         plot_kwargs=plot_kwargs,  # type: ignore[arg-type]
+        hide_f_block=hide_f_block,
     )
 
     # Call child plotter: evenly split rectangle
@@ -1548,6 +1578,7 @@ def ptable_scatters(
     symbol_text: str | Callable[[Element], str] = lambda elem: elem.symbol,
     symbol_pos: tuple[float, float] = (0.5, 0.8),
     on_empty: Literal["hide", "show"] = "hide",
+    hide_f_block: bool | None = None,
     plot_kwargs: dict[str, Any]
     | Callable[[Sequence[float]], dict[str, Any]]
     | None = None,
@@ -1579,6 +1610,8 @@ def ptable_scatters(
             Defaults to (0.5, 0.5). (1, 1) is the upper right corner.
         on_empty ('hide' | 'show'): Whether to show or hide tiles for elements without
             data. Defaults to "hide".
+        hide_f_block (bool): Hide f-block (Lanthanum and Actinium series). Defaults to
+            None, meaning hide if no data is provided for f-block elements.
         child_args: Arguments to pass to the child plotter call.
         plot_kwargs (dict): Additional keyword arguments to
                 pass to the plt.subplots function call.
@@ -1595,7 +1628,12 @@ def ptable_scatters(
     symbol_kwargs.setdefault("fontsize", 12)
 
     # Initialize periodic table plotter
-    plotter = PTableProjector(data=data, colormap=None, plot_kwargs=plot_kwargs)  # type: ignore[arg-type]
+    plotter = PTableProjector(
+        data=data,
+        colormap=None,
+        plot_kwargs=plot_kwargs,  # type: ignore[arg-type]
+        hide_f_block=hide_f_block,
+    )
 
     # Call child plotter: Scatter
     plotter.add_child_plots(
@@ -1620,6 +1658,7 @@ def ptable_lines(
     symbol_text: str | Callable[[Element], str] = lambda elem: elem.symbol,
     symbol_pos: tuple[float, float] = (0.5, 0.8),
     on_empty: Literal["hide", "show"] = "hide",
+    hide_f_block: bool | None = None,
     plot_kwargs: dict[str, Any]
     | Callable[[Sequence[float]], dict[str, Any]]
     | None = None,
@@ -1651,6 +1690,8 @@ def ptable_lines(
             Defaults to (0.5, 0.5). (1, 1) is the upper right corner.
         on_empty ('hide' | 'show'): Whether to show or hide tiles for elements without
             data. Defaults to "hide".
+        hide_f_block (bool): Hide f-block (Lanthanum and Actinium series). Defaults to
+            None, meaning hide if no data is provided for f-block elements.
         child_args: Arguments to pass to the child plotter call.
         plot_kwargs (dict): Additional keyword arguments to
                 pass to the plt.subplots function call.
@@ -1669,6 +1710,7 @@ def ptable_lines(
         data=data,
         colormap=None,
         plot_kwargs=plot_kwargs,  # type: ignore[arg-type]
+        hide_f_block=hide_f_block,
     )
 
     # Call child plotter: line
diff --git a/readme.md b/readme.md
index 0cb752cd..d4a989dc 100644
--- a/readme.md
+++ b/readme.md
@@ -53,15 +53,15 @@ See the Jupyter notebooks under [`examples/`](examples) for how to use `pymatviz
 
 See [`pymatviz/ptable.py`](pymatviz/ptable.py). Heatmaps of the periodic table can be plotted both with `matplotlib` and `plotly`. `plotly` supports displaying additional data on hover or full interactivity through [Dash](https://plotly.com/dash).
 
-|              [`ptable_heatmap(compositions, log=True)`](pymatviz/ptable.py)               |    [`ptable_heatmap_ratio(comps_a, comps_b)`](pymatviz/ptable.py)     |
-| :---------------------------------------------------------------------------------------: | :-------------------------------------------------------------------: |
-|                                     ![ptable-heatmap]                                     |                        ![ptable-heatmap-ratio]                        |
-|               [`ptable_heatmap_plotly(atomic_masses)`](pymatviz/ptable.py)                | [`ptable_heatmap_plotly(compositions, log=True)`](pymatviz/ptable.py) |
-|                         ![ptable-heatmap-plotly-more-hover-data]                          |                     ![ptable-heatmap-plotly-log]                      |
-|              [`ptable_hists(data, colormap="coolwarm")`](pymatviz/ptable.py)              |              [`ptable_lines(data)`](pymatviz/ptable.py)               |
-|                                      ![ptable-hists]                                      |                            ![ptable-lines]                            |
-| [`ptable_heatmap_splits(data, colormap="coolwarm", start_angle=135)`](pymatviz/ptable.py) |
-|                                 ![ptable-heatmap-splits]                                  |
+|                        [`ptable_heatmap(compositions, log=True)`](pymatviz/ptable.py)                        |    [`ptable_heatmap_ratio(comps_a, comps_b)`](pymatviz/ptable.py)     |
+| :----------------------------------------------------------------------------------------------------------: | :-------------------------------------------------------------------: |
+|                                              ![ptable-heatmap]                                               |                        ![ptable-heatmap-ratio]                        |
+|                         [`ptable_heatmap_plotly(atomic_masses)`](pymatviz/ptable.py)                         | [`ptable_heatmap_plotly(compositions, log=True)`](pymatviz/ptable.py) |
+|                                   ![ptable-heatmap-plotly-more-hover-data]                                   |                     ![ptable-heatmap-plotly-log]                      |
+|                       [`ptable_hists(data, colormap="coolwarm")`](pymatviz/ptable.py)                        |              [`ptable_lines(data)`](pymatviz/ptable.py)               |
+|                                               ![ptable-hists]                                                |                            ![ptable-lines]                            |
+| [`ptable_heatmap_splits(data, colormap="coolwarm", start_angle=135, hide_f_block=True)`](pymatviz/ptable.py) |
+|                                           ![ptable-heatmap-splits]                                           |
 
 [ptable-hists]: https://github.com/janosh/pymatviz/raw/main/assets/ptable-hists.svg
 [ptable-lines]: https://github.com/janosh/pymatviz/raw/main/examples/diatomics/homo-nuclear-mace-medium.svg


Test patch:
diff --git a/tests/test_ptable.py b/tests/test_ptable.py
index 86bc2c89..d1dccf57 100644
--- a/tests/test_ptable.py
+++ b/tests/test_ptable.py
@@ -177,6 +177,11 @@ def test_ptable_heatmap(
 ) -> None:
     ax = ptable_heatmap(glass_formulas)
     assert isinstance(ax, plt.Axes)
+    assert len(ax.texts) == 236
+    # ensure only 118 elements are labeled
+    labels = {txt.get_text() for txt in ax.texts}
+    allowed_labels = {*df_ptable.index} | {*map(str, range(182))} | {"-"}
+    assert labels <= allowed_labels, f"{labels - allowed_labels=}"
 
     ptable_heatmap(glass_formulas, log=True)
 
@@ -258,11 +263,12 @@ def test_ptable_heatmap(
     ptable_heatmap(glass_formulas, heat_mode="percent", show_scale=False)
 
 
-def test_ptable_heatmap_splits() -> None:
+@pytest.mark.parametrize("hide_f_block", [False, True])
+def test_ptable_heatmap_splits(hide_f_block: bool) -> None:
     """Test ptable_heatmap_splits with arbitrary data length."""
     data_dict = {
         elem.symbol: [
-            random.randint(0, 10)  # random heat value for each split
+            random.randint(0, 10)  # random value for each split
             # random number of 1-4 splits per element
             for _ in range(random.randint(1, 4))
         ]
@@ -275,9 +281,10 @@ def test_ptable_heatmap_splits() -> None:
         colormap="coolwarm",
         start_angle=135,
         cbar_title=cbar_title,
+        hide_f_block=hide_f_block,
     )
     assert isinstance(fig, plt.Figure)
-    assert len(fig.axes) == 181
+    assert len(fig.axes) == 127 if hide_f_block else 181
     cbar_ax = fig.axes[-1]
     assert cbar_ax.get_title() == cbar_title
 
@@ -503,29 +510,35 @@ def test_ptable_hists(
     assert isinstance(fig, plt.Figure)
 
 
-def test_ptable_lines() -> None:
+@pytest.mark.parametrize("hide_f_block", [False, True])
+def test_ptable_lines(hide_f_block: bool) -> None:
     """Test ptable_lines."""
     fig = ptable_lines(
         data={
             "Fe": [[1, 2, 3], [4, 5, 6], [7, 8, 9]],
             "O": [[10, 11], [12, 13], [14, 15]],
         },
+        hide_f_block=hide_f_block,
     )
     assert isinstance(fig, plt.Figure)
+    assert len(fig.axes) == 126 if hide_f_block else 181
 
 
-def test_ptable_scatters() -> None:
+@pytest.mark.parametrize("hide_f_block", [False, True])
+def test_ptable_scatters(hide_f_block: bool) -> None:
     """Test ptable_scatters."""
     fig = ptable_scatters(
         data={
             "Fe": [[1, 2, 3], [4, 5, 6]],
             "O": [[10, 11], [12, 13]],
-        }
+        },
+        hide_f_block=hide_f_block,
     )
     assert isinstance(fig, plt.Figure)
+    assert len(fig.axes) == 126 if hide_f_block else 181
 
 
-@pytest.mark.skip(reason="3rd color dimension not implemented yet")  # TODO:
+@pytest.mark.skip(reason="3rd color dimension not implemented yet")
 def test_ptable_scatters_colored() -> None:
     """Test ptable_scatters with 3rd color dimension."""
     fig = ptable_scatters(