add assets/scripts/key_enum_table.py to visualize Key enum attributes…

… with Plotly

- new Key enum attributes: protostructure_moyo and protostructure_spglib
- bump pre-commit hooks

.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: v0.9.3
+    rev: v0.9.4
     hooks:
       - id: ruff
         args: [--fix]
@@ -80,12 +80,12 @@ repos:
           - "@stylistic/eslint-plugin"
 
   - repo: https://github.com/RobertCraigie/pyright-python
-    rev: v1.1.392.post0
+    rev: v1.1.393
     hooks:
       - id: pyright
 
   - repo: https://github.com/python-jsonschema/check-jsonschema
-    rev: 0.31.0
+    rev: 0.31.1
     hooks:
       - id: check-jsonschema
         files: ^pymatviz/keys\.yml$

assets/scripts/enums/key_enum_table.py

@@ -0,0 +1,61 @@
+"""This script plots the keys, labels, symbols, units, descriptions, and categories of
+pymatviz.enums.Key enum to visually inspect how they render in plotly.
+"""
+
+import numpy as np
+import plotly.graph_objects as go
+
+from pymatviz.enums import Key
+
+
+key_data = [
+    (key.name, key.label, key.symbol, key.unit, key.desc, key.category) for key in Key
+]
+# Sort by category then name
+key_data.sort(key=lambda x: (x[5], x[0]))
+headers: dict[str, float] = {
+    "": 0.7,
+    "Key": 4,
+    "Label": 4,
+    "Symbol": 2,
+    "Unit": 2,
+    "Description": 4,
+    "Category": 2.5,
+}
+table_rows = list(
+    zip(
+        *[(idx, *tup) for idx, tup in enumerate(key_data, start=1)],
+        strict=True,
+    )
+)
+
+table = go.Table(
+    header=dict(
+        values=[f"<b>{h}</b>" for h in headers],
+        line_color="darkslategray",
+        fill_color="#4169E1",
+        # align="left",
+        font=dict(color="white", size=12),
+    ),
+    cells=dict(
+        values=table_rows,
+        line_color="#ddd",
+        # alternate row colors for better readability
+        fill_color=np.where(
+            np.arange(len(key_data))[None, :] % 2 == 0, "white", "#F5F5F5"
+        ),
+        align="left",
+        font=dict(color="#333", size=11),
+        height=22,
+    ),
+    columnwidth=list(headers.values()),
+)
+fig = go.Figure(data=[table])
+
+fig.layout.title = dict(
+    text="pymatviz.enums.Key Attributes", x=0.5, y=0.99, yanchor="top"
+)
+fig.layout.margin = dict(l=0, r=0, t=25, b=0)
+fig.layout.paper_bgcolor = "white"
+
+fig.show()

pymatviz/enums.py

@@ -307,6 +307,8 @@ def __reduce_ex__(self, proto: object) -> tuple[type, tuple[str]]:
 
     # Structure Prototyping
     protostructure = "protostructure"
+    protostructure_moyo = "protostructure_moyo"
+    protostructure_spglib = "protostructure_spglib"
     prototype = "prototype"
 
     # Composition

pymatviz/keys.yml

@@ -747,6 +747,13 @@ crystal_symmetry_properties:
 structure_prototyping:
   protostructure:
     label: Protostructure Label
+    description: AFLOW-style protostructure label
+  protostructure_moyo:
+    label: Protostructure Label (Moyo)
+    description: AFLOW-style protostructure label using Moyopy for symmetry detection
+  protostructure_spglib:
+    label: Protostructure Label (Spglib)
+    description: AFLOW-style protostructure label using Spglib for symmetry detection
   prototype:
     label: Prototype Label