Merge pull request #10 from spglib/pre-commit-ci-update-config

[pre-commit.ci] pre-commit autoupdate
spglib · Aug 20, 2024 · 90eef1d · 90eef1d
2 parents 6f885e0 + da27294
commit 90eef1d
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Showing 2 changed files with 28 additions and 20 deletions.
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -66,7 +66,7 @@ repos:
         stages: [manual]  # because it's slow
   # Python
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.5.7
+    rev: v0.6.1
     hooks:
       - id: ruff-format
         args: ["--config", "moyopy/pyproject.toml"]

diff --git a/bench/mp/analysis.ipynb b/bench/mp/analysis.ipynb
@@ -11,9 +11,9 @@
     "import matplotlib.pyplot as plt\n",
     "import seaborn as sns\n",
     "\n",
-    "sns.set_context('poster')\n",
-    "plt.rcParams['grid.linewidth'] = 0.2\n",
-    "pd.set_option('display.max_rows', 500)"
+    "sns.set_context(\"poster\")\n",
+    "plt.rcParams[\"grid.linewidth\"] = 0.2\n",
+    "pd.set_option(\"display.max_rows\", 500)"
    ]
   },
   {
@@ -211,16 +211,20 @@
    ],
    "source": [
     "df = pd.read_json(\"stats.json\")\n",
-    "df.sort_values(['material_id', 'symprec'], inplace=True)\n",
+    "df.sort_values([\"material_id\", \"symprec\"], inplace=True)\n",
     "\n",
-    "series_moyopy = df.groupby('material_id')['number_moyopy'].apply(list)\n",
-    "series_spglib = df.groupby('material_id')['number_spglib'].apply(list)\n",
+    "series_moyopy = df.groupby(\"material_id\")[\"number_moyopy\"].apply(list)\n",
+    "series_spglib = df.groupby(\"material_id\")[\"number_spglib\"].apply(list)\n",
     "\n",
     "df_stat = pd.concat([series_moyopy, series_spglib], axis=1)\n",
     "# jaccard_index(A, B) := |A ∩ B| / |A ∪ B|\n",
-    "df_stat['jaccard'] = df_stat.apply(lambda row: len(set(row['number_moyopy']) & set(row['number_spglib'])) / len(set(row['number_moyopy']) | set(row['number_spglib'])), axis=1)\n",
-    "df_stat['number_moyopy_last'] = df_stat['number_moyopy'].apply(lambda x: x[-1])\n",
-    "df_stat['number_spglib_last'] = df_stat['number_spglib'].apply(lambda x: x[-1])\n",
+    "df_stat[\"jaccard\"] = df_stat.apply(\n",
+    "    lambda row: len(set(row[\"number_moyopy\"]) & set(row[\"number_spglib\"]))\n",
+    "    / len(set(row[\"number_moyopy\"]) | set(row[\"number_spglib\"])),\n",
+    "    axis=1,\n",
+    ")\n",
+    "df_stat[\"number_moyopy_last\"] = df_stat[\"number_moyopy\"].apply(lambda x: x[-1])\n",
+    "df_stat[\"number_spglib_last\"] = df_stat[\"number_spglib\"].apply(lambda x: x[-1])\n",
     "df_stat"
    ]
   },
@@ -250,7 +254,7 @@
     }
    ],
    "source": [
-    "df['time_spglib'].sum() / df['time_moyopy'].sum()"
+    "df[\"time_spglib\"].sum() / df[\"time_moyopy\"].sum()"
    ]
   },
   {
@@ -272,15 +276,17 @@
    "source": [
     "fig, ax = plt.subplots(figsize=(6.75, 6.75))\n",
     "# df.plot.scatter(x='time_spglib', y='time_moyopy', ax=ax, facecolors='none', edgecolors='C0')\n",
-    "ax.scatter(df['time_spglib'], df['time_moyopy'], facecolors='none', edgecolors='C0', s=8, linewidths=1)\n",
+    "ax.scatter(\n",
+    "    df[\"time_spglib\"], df[\"time_moyopy\"], facecolors=\"none\", edgecolors=\"C0\", s=8, linewidths=1\n",
+    ")\n",
     "ax.set_xlim(0, 0.1)\n",
     "ax.set_ylim(0, 0.1)\n",
-    "ax.set_xlabel('spglib (s)')\n",
-    "ax.set_ylabel('moyopy (s)')\n",
-    "ax.set_aspect('equal')\n",
+    "ax.set_xlabel(\"spglib (s)\")\n",
+    "ax.set_ylabel(\"moyopy (s)\")\n",
+    "ax.set_aspect(\"equal\")\n",
     "ax.set_title(\"mp_computed_structure_entries\")\n",
     "ax.grid()\n",
-    "fig.savefig('mp.png', bbox_inches=\"tight\", pad_inches=0.0, dpi=200)"
+    "fig.savefig(\"mp.png\", bbox_inches=\"tight\", pad_inches=0.0, dpi=200)"
    ]
   },
   {
@@ -309,7 +315,7 @@
     }
    ],
    "source": [
-    "len(df_stat[df_stat['jaccard'] < 1]) / len(df_stat)"
+    "len(df_stat[df_stat[\"jaccard\"] < 1]) / len(df_stat)"
    ]
   },
   {
@@ -4017,7 +4023,7 @@
     }
    ],
    "source": [
-    "fig = px.histogram(df_stat[df_stat['jaccard'] < 1], x='jaccard', range_x=[0, 0.9])\n",
+    "fig = px.histogram(df_stat[df_stat[\"jaccard\"] < 1], x=\"jaccard\", range_x=[0, 0.9])\n",
     "fig"
    ]
   },
@@ -4208,7 +4214,7 @@
     }
    ],
    "source": [
-    "df_stat[df_stat['jaccard'] < 1]"
+    "df_stat[df_stat[\"jaccard\"] < 1]"
    ]
   },
   {
@@ -7167,7 +7173,9 @@
     }
    ],
    "source": [
-    "df_stat[(df_stat['number_moyopy_last'] < df_stat['number_spglib_last']) & (df_stat['jaccard'] < 1)].sort_values('jaccard')"
+    "df_stat[\n",
+    "    (df_stat[\"number_moyopy_last\"] < df_stat[\"number_spglib_last\"]) & (df_stat[\"jaccard\"] < 1)\n",
+    "].sort_values(\"jaccard\")"
    ]
   }
  ],