Support passing sequence of structures to plot_structure_2d() to be plotted in grid (#156)

* bump pre-commit hooks

* support passing sequence of structures to plot_structure_2d to be plotted in grid

supports list, tuple, dict, pd.Series
uses keys, structure.properties['id'] or structure.formula as subplot titles in that order

* add test_plot_structure_2d_multiple

* update all multi-structure call sites of plot_structure_2d()

Author: janosh

.pre-commit-config.yaml

@@ -8,7 +8,7 @@ default_install_hook_types: [pre-commit, commit-msg]
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.4.5
+    rev: v0.4.7
     hooks:
       - id: ruff
         args: [--fix]
@@ -73,7 +73,7 @@ repos:
         exclude: ^(site/src/figs/.+\.svelte|data/wbm/20.+\..+|site/src/(routes|figs).+\.(yaml|json)|changelog.md)$
 
   - repo: https://github.com/pre-commit/mirrors-eslint
-    rev: v9.3.0
+    rev: v9.4.0
     hooks:
       - id: eslint
         types: [file]
@@ -87,6 +87,6 @@ repos:
           - typescript-eslint
 
   - repo: https://github.com/RobertCraigie/pyright-python
-    rev: v1.1.364
+    rev: v1.1.365
     hooks:
       - id: pyright

examples/dataset_exploration/matbench/perovskites/explore_perovskites.py

@@ -40,13 +40,7 @@
 
 
 # %%
-n_rows, n_cols = 3, 4
-fig, axs = plt.subplots(n_rows, n_cols, figsize=(3 * n_cols, 3 * n_rows))
-
-for struct, ax in zip(df_perov[Key.structure], axs.flat):
-    plot_structure_2d(struct, ax=ax)
-    ax.set_title(struct.formula, fontsize=14)
-
+plot_structure_2d(df_perov[Key.structure].iloc[:12])
 plt.savefig("perovskite-structures-2d.pdf")
 
 

examples/make_assets/structure_viz.py

@@ -1,4 +1,6 @@
 # %%
+from typing import cast
+
 import matplotlib.pyplot as plt
 from matminer.datasets import load_dataset
 from mp_api.client import MPRester
@@ -16,25 +18,14 @@
 
 
 # %% Plot Matbench phonon structures
-n_rows, n_cols = 3, 4
-fig, axs = plt.subplots(n_rows, n_cols, figsize=(3 * n_cols, 3 * n_rows))
-title = f"{len(axs.flat)} Matbench phonon structures"
+n_structs = 12
+fig, axs = plot_structure_2d(
+    df_phonons[Key.structure].iloc[:n_structs],
+    show_bonds=True,
+    bond_kwargs=dict(facecolor="gray", linewidth=2, linestyle="dotted"),
+)
+title = f"{n_structs} Matbench phonon structures"
 fig.suptitle(title, fontweight="bold", fontsize=20)
-
-for idx, (row, ax) in enumerate(zip(df_phonons.itertuples(), axs.flat), start=1):
-    struct = row[Key.structure]
-    spg_num = struct.get_space_group_info()[1]
-    struct.add_oxidation_state_by_guess()
-
-    plot_structure_2d(
-        struct,
-        ax=ax,
-        show_bonds=True,
-        bond_kwargs=dict(facecolor="gray", linewidth=2, linestyle="dotted"),
-    )
-    sub_title = f"{idx + 1}. {struct.formula} ({spg_num})"
-    ax.set_title(sub_title, fontweight="bold")
-
 fig.show()
 save_and_compress_svg(fig, "matbench-phonons-structures-2d")
 
@@ -52,7 +43,7 @@
         elif "Zr" in site.species:
             site.species = {"Zr": 0.5, "Hf": 0.5}
 
-    ax = plot_structure_2d(struct)
+    ax = cast(plt.Axes, plot_structure_2d(struct))
     _, spacegroup = struct.get_space_group_info()
 
     formula = struct.formula.replace(" ", "")