【MIIT program】Feature add SGEquiDiff

.clang_format.hook

@@ -0,0 +1,35 @@
+#!/bin/bash
+
+# Copyright (c) 2024 PaddlePaddle Authors. All Rights Reserved.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+set -e
+
+readonly VERSION="13.0.0"
+
+version=$(clang-format -version)
+
+if ! [[ $(python -V 2>&1 | awk '{print $2}' | awk -F '.' '{print $1$2}') -ge 36 ]]; then
+    echo "clang-format installation by pip need python version great equal 3.6,
+          please change the default python to higher version."
+    exit 1
+fi
+
+if ! [[ $version == *"$VERSION"* ]]; then
+    # low version of pip may not have the source of clang-format whl
+    pip install --upgrade pip
+    pip install clang-format==13.0.0
+fi
+
+clang-format $@

.github/scripts/traffic_metrics.py

@@ -0,0 +1,236 @@
+#!/usr/bin/env python3
+"""Fetch GitHub traffic stats and build a persistent CSV plus trend chart."""
+
+from __future__ import annotations
+
+import argparse
+import csv
+import os
+from dataclasses import dataclass
+from datetime import datetime
+from pathlib import Path
+from typing import Dict, Iterable, List, Mapping, Sequence
+
+import matplotlib
+
+matplotlib.use("Agg")
+
+import matplotlib.pyplot as plt
+import requests
+
+API_ROOT = "https://api.github.com"
+
+
+@dataclass
+class DailyMetrics:
+    date: str
+    views: int
+    unique_views: int
+    clones: int
+    unique_clones: int
+
+
+def _fetch(endpoint: str, repo: str, token: str) -> Mapping:
+    url = f"{API_ROOT}/repos/{repo}/{endpoint}"
+    headers = {"Accept": "application/vnd.github+json"}
+    if token:
+        headers["Authorization"] = f"Bearer {token}"
+    response = requests.get(url, headers=headers, timeout=30)
+    response.raise_for_status()
+    return response.json()
+
+
+def _normalize_daily(items: Iterable[Mapping], count_key: str) -> Dict[str, Dict[str, int]]:
+    daily: Dict[str, Dict[str, int]] = {}
+    for item in items:
+        # GitHub returns timestamps like "2024-12-05T00:00:00Z".
+        date_key = item["timestamp"][:10]
+        counts = daily.setdefault(date_key, {"count": 0, "uniques": 0})
+        counts["count"] = max(counts["count"], int(item[count_key]))
+        counts["uniques"] = max(counts["uniques"], int(item["uniques"]))
+    return daily
+
+
+def _load_existing(path: Path) -> Dict[str, DailyMetrics]:
+    if not path.exists():
+        return {}
+    existing: Dict[str, DailyMetrics] = {}
+    with path.open(newline="", encoding="utf-8") as handle:
+        reader = csv.DictReader(handle)
+        for row in reader:
+            existing[row["date"]] = DailyMetrics(
+                date=row["date"],
+                views=int(row["views"]),
+                unique_views=int(row["unique_views"]),
+                clones=int(row["clones"]),
+                unique_clones=int(row["unique_clones"]),
+            )
+    return existing
+
+
+def _merge(existing: Dict[str, DailyMetrics], updates: Dict[str, DailyMetrics]) -> Dict[str, DailyMetrics]:
+    merged = existing.copy()
+    for date_key, metrics in updates.items():
+        if date_key in merged:
+            prev = merged[date_key]
+            merged[date_key] = DailyMetrics(
+                date=date_key,
+                views=max(prev.views, metrics.views),
+                unique_views=max(prev.unique_views, metrics.unique_views),
+                clones=max(prev.clones, metrics.clones),
+                unique_clones=max(prev.unique_clones, metrics.unique_clones),
+            )
+        else:
+            merged[date_key] = metrics
+    return merged
+
+
+def _write_csv(metrics: Dict[str, DailyMetrics], path: Path) -> None:
+    ordered_dates = sorted(metrics.keys())
+    with path.open("w", newline="", encoding="utf-8") as handle:
+        fieldnames = ["date", "views", "unique_views", "clones", "unique_clones"]
+        writer = csv.DictWriter(handle, fieldnames=fieldnames)
+        writer.writeheader()
+        for date_key in ordered_dates:
+            record = metrics[date_key]
+            writer.writerow(
+                {
+                    "date": record.date,
+                    "views": record.views,
+                    "unique_views": record.unique_views,
+                    "clones": record.clones,
+                    "unique_clones": record.unique_clones,
+                }
+            )
+
+
+def _latest(metrics: Dict[str, DailyMetrics], limit: int = 7) -> Sequence[DailyMetrics]:
+    if not metrics:
+        return []
+    ordered_dates = sorted(metrics.keys())
+    recent_dates = ordered_dates[-limit:]
+    return [metrics[date_key] for date_key in recent_dates]
+
+
+def _render_table(metrics: Dict[str, DailyMetrics], max_rows: int = 7) -> str:
+    header = "| Date | Views | Unique views | Clones | Unique clones |\n| --- | --- | --- | --- | --- |"
+    if not metrics:
+        return header + "\n| - | - | - | - | - |"
+    rows = [
+        f"| {item.date} | {item.views} | {item.unique_views} | {item.clones} | {item.unique_clones} |"
+        for item in _latest(metrics, max_rows)
+    ]
+    return header + "\n" + "\n".join(rows)
+
+
+def _update_readme(readme_path: Path, metrics: Dict[str, DailyMetrics], image_path: Path) -> None:
+    start_marker = "<!-- traffic:start -->"
+    end_marker = "<!-- traffic:end -->"
+    block = f"{start_marker}\n{_render_table(metrics)}\n\n![Traffic trend]({image_path.as_posix()})\n{end_marker}"
+
+    if not readme_path.exists():
+        print(f"README not found at {readme_path}, skip embedding metrics.")
+        return
+
+    content = readme_path.read_text(encoding="utf-8")
+    if start_marker in content and end_marker in content:
+        pre, rest = content.split(start_marker, 1)
+        _, post = rest.split(end_marker, 1)
+        new_content = pre + block + post
+    else:
+        new_content = content.rstrip() + "\n\n" + block + "\n"
+
+    readme_path.write_text(new_content, encoding="utf-8")
+
+
+def _plot(metrics: Dict[str, DailyMetrics], output_path: Path) -> None:
+    if not metrics:
+        print("No traffic data available to plot.")
+        return
+
+    ordered = [metrics[key] for key in sorted(metrics.keys())]
+    dates = [datetime.strptime(item.date, "%Y-%m-%d") for item in ordered]
+    view_counts = [item.views for item in ordered]
+    view_uniques = [item.unique_views for item in ordered]
+    clone_counts = [item.clones for item in ordered]
+    clone_uniques = [item.unique_clones for item in ordered]
+
+    plt.figure(figsize=(10, 6))
+    plt.plot(dates, view_counts, label="Views", linewidth=2)
+    plt.plot(dates, view_uniques, label="Unique views", linestyle="--", linewidth=1.5)
+    plt.plot(dates, clone_counts, label="Downloads (clones)", linewidth=2)
+    plt.plot(dates, clone_uniques, label="Unique downloaders", linestyle="--", linewidth=1.5)
+    plt.xlabel("Date")
+    plt.ylabel("Count")
+    plt.title("PaddleMaterials repository traffic")
+    plt.grid(True, linestyle="--", alpha=0.3)
+    plt.legend()
+    plt.tight_layout()
+    output_path.parent.mkdir(parents=True, exist_ok=True)
+    plt.savefig(output_path, dpi=150)
+    plt.close()
+
+
+def collect_metrics(repo: str, token: str) -> Dict[str, DailyMetrics]:
+    views_resp = _fetch("traffic/views?per=day", repo, token)
+    clones_resp = _fetch("traffic/clones?per=day", repo, token)
+
+    view_daily = _normalize_daily(views_resp.get("views", []), count_key="count")
+    clone_daily = _normalize_daily(clones_resp.get("clones", []), count_key="count")
+
+    # Combine the two sources into a consistent DailyMetrics map.
+    consolidated: Dict[str, DailyMetrics] = {}
+    all_dates = set(view_daily.keys()) | set(clone_daily.keys())
+    for date_key in all_dates:
+        views = view_daily.get(date_key, {"count": 0, "uniques": 0})
+        clones = clone_daily.get(date_key, {"count": 0, "uniques": 0})
+        consolidated[date_key] = DailyMetrics(
+            date=date_key,
+            views=views["count"],
+            unique_views=views["uniques"],
+            clones=clones["count"],
+            unique_clones=clones["uniques"],
+        )
+    return consolidated
+
+
+def main() -> None:
+    parser = argparse.ArgumentParser(description="Persist GitHub traffic metrics and draw a trend plot.")
+    parser.add_argument("--repo", required=True, help="Repository in owner/name format.")
+    parser.add_argument(
+        "--output-dir",
+        default="output/traffic",
+        help="Directory for CSV and chart outputs (default: output/traffic).",
+    )
+    parser.add_argument(
+        "--token",
+        default=os.getenv("GITHUB_TOKEN") or os.getenv("GH_TOKEN"),
+        help="GitHub token with repo access (defaults to GITHUB_TOKEN env).",
+    )
+    parser.add_argument(
+        "--readme",
+        default=None,
+        help="Path to README to embed the latest traffic table and chart (optional).",
+    )
+    args = parser.parse_args()
+
+    if not args.token:
+        raise SystemExit("Missing GitHub token (set GITHUB_TOKEN or pass --token).")
+
+    output_dir = Path(args.output_dir)
+    output_dir.mkdir(parents=True, exist_ok=True)
+    csv_path = output_dir / "traffic_metrics.csv"
+    plot_path = output_dir / "traffic_trend.png"
+
+    latest = collect_metrics(repo=args.repo, token=args.token)
+    existing = _load_existing(csv_path)
+    merged = _merge(existing, latest)
+    _write_csv(merged, csv_path)
+    _plot(merged, plot_path)
+    if args.readme:
+        _update_readme(Path(args.readme), merged, plot_path)
+    print(f"Wrote {csv_path} and {plot_path}")
+
+
+if __name__ == "__main__":
+    main()

.github/workflows/traffic-metrics.yml

@@ -0,0 +1,44 @@
+name: traffic-metrics
+
+on:
+  schedule:
+    - cron: "0 1 * * *"
+  workflow_dispatch:
+
+permissions:
+  contents: write
+
+jobs:
+  collect:
+    runs-on: ubuntu-latest
+    env:
+      TRAFFIC_TOKEN: ${{ secrets.TRAFFIC_TOKEN || secrets.GITHUB_TOKEN }}
+    steps:
+      - name: Check out repository
+        uses: actions/checkout@v4
+
+      - name: Set up Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: "3.10"
+
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          python -m pip install matplotlib requests
+
+      - name: Collect traffic metrics
+        env:
+          GH_TOKEN: ${{ env.TRAFFIC_TOKEN }}
+          GITHUB_TOKEN: ${{ env.TRAFFIC_TOKEN }}
+          REPO_NAME: ${{ github.repository }}
+        run: |
+          python .github/scripts/traffic_metrics.py --repo "${REPO_NAME}" --output-dir output/traffic --readme README.md
+
+      - name: Commit traffic artifacts
+        uses: stefanzweifel/git-auto-commit-action@v5
+        with:
+          commit_message: "chore: update traffic metrics"
+          file_pattern: |
+            output/traffic/*
+            README.md

.gitignore

@@ -132,8 +132,51 @@ FETCH_HEAD
 
 # auto generated version file by setuptools_scm
 ppsci/_version.py
+ppmat/_version.py
 
 __pycache__/
 stability_prediction/data_bak/*
 stability_prediction/log/*
-stability_prediction/checkpoints/*
+stability_prediction/checkpoints/*
+
+structure_prediction/data/*
+structure_prediction/data_bak/*
+structure_prediction/log/*
+structure_prediction/checkpoints/*
+
+data/*
+log/*
+
+output/*
+!output/traffic/
+!output/traffic/*
+experimental/output/*
+experimental/output
+experimental/data
+experimental/log/
+experimental/log2/
+
+output/*experimental/data/
+experimental/output/
+experimental/
+
+ppmat/models/mattersim/threebody_indices.c
+pretrained/
+result*
+spectrum_elucidation/retrival_database
+test/samplers
+outputs
+
+# codex
+AGENTS.md
+
+.baidu-cc/meta.json
+.comate/mcp.json
+dataset_ES
+
+electronic_structure/configs/omol25_data_split.json
+electronic_structure/configs/omol25.json
+electronic_structure/configs/qm9_data_split.json
+electronic_structure/configs/qm9.json
+electronic_structure/configs/crystal_data_split.json
+electronic_structure/configs/crystal.json

.gitmodules

@@ -0,0 +1,3 @@
+[submodule "paddle_scatter"]
+	path = paddle_scatter
+	url = https://github.com/PFCCLab/paddle_scatter.git