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@@ -1,61 +1,52 @@
-# M3GNet FastMCP HuggingFace Space image
-FROM python:3.10-slim
-
-ENV PIP_NO_CACHE_DIR=1 \
-    HF_HUB_DISABLE_TELEMETRY=1 \
-    TF_CPP_MIN_LOG_LEVEL=2 \
-    CUDA_VISIBLE_DEVICES=-1
-
-WORKDIR /app
-
-# System build/runtime dependencies for pymatgen, ASE, and TensorFlow
-RUN apt-get update \
-    && apt-get install -y --no-install-recommends \
-        build-essential \
-        git \
-        curl \
-        libopenblas-dev \
-        liblapack-dev \
-        libffi-dev \
-        libssl-dev \
-        ca-certificates \
-    && rm -rf /var/lib/apt/lists/*
-
-# Copy everything from the build context into the image
-COPY . /app
-
-# Install the core M3GNet library. The logic below works for both
-# "full repository" contexts (with setup.py at root) and the case where
-# the repo lives in a nested m3gnet/ directory. If neither is present we
-# fall back to installing the published package from PyPI.
-RUN set -ex \
-    && pip install --upgrade pip \
-    && if [ -f "setup.py" ] || [ -f "pyproject.toml" ]; then \
-        if [ -f "requirements.txt" ]; then pip install --no-cache-dir -r requirements.txt; fi && \
-        pip install --no-cache-dir .; \
-    elif [ -f "m3gnet/setup.py" ] || [ -f "m3gnet/pyproject.toml" ]; then \
-        if [ -f "m3gnet/requirements.txt" ]; then pip install --no-cache-dir -r m3gnet/requirements.txt; fi && \
-        pip install --no-cache-dir ./m3gnet; \
-    else \
-        pip install --no-cache-dir m3gnet==0.2.4; \
-    fi
-
-# Install MCP service dependencies
-RUN if [ -f "mcp_output/requirements.txt" ]; then \
-                pip install --no-cache-dir -r mcp_output/requirements.txt; \
-        elif [ -f "requirements.txt" ]; then \
-                pip install --no-cache-dir -r requirements.txt; \
-        fi
-
-EXPOSE 7860
-
-CMD ["/bin/sh", "-c", "\
-ENTRY=\$(find /app -maxdepth 3 -name start_mcp.py | head -n 1); \
-if [ -n \"$ENTRY\" ]; then \
-    echo 'Launching MCP service using' $ENTRY; \
-    python $ENTRY --mode sse --host 0.0.0.0 --port 7860; \
-else \
-    echo 'start_mcp.py not found. Directory tree:'; \
-    find /app -maxdepth 3 -type f; \
-    exit 1; \
-fi"]
+# M3GNet FastMCP HuggingFace Space image
+FROM python:3.10-slim
+
+ENV PIP_NO_CACHE_DIR=1 \
+    HF_HUB_DISABLE_TELEMETRY=1 \
+    TF_CPP_MIN_LOG_LEVEL=2 \
+    CUDA_VISIBLE_DEVICES=-1
+
+WORKDIR /app
+
+# System build/runtime dependencies for pymatgen, ASE, and TensorFlow
+RUN apt-get update \
+    && apt-get install -y --no-install-recommends \
+        build-essential \
+        git \
+        curl \
+        libopenblas-dev \
+        liblapack-dev \
+        libffi-dev \
+        libssl-dev \
+        ca-certificates \
+    && rm -rf /var/lib/apt/lists/*
+
+# Copy everything from the build context into the image
+COPY . /app
+
+# Install the core M3GNet library. The logic below works for both
+# "full repository" contexts (with setup.py at root) and the case where
+# the repo lives in a nested m3gnet/ directory. If neither is present we
+# fall back to installing the published package from PyPI.
+RUN set -ex \
+    && pip install --upgrade pip \
+    && if [ -f "setup.py" ] || [ -f "pyproject.toml" ]; then \
+        if [ -f "requirements.txt" ]; then pip install --no-cache-dir -r requirements.txt; fi && \
+        pip install --no-cache-dir .; \
+    elif [ -f "m3gnet/setup.py" ] || [ -f "m3gnet/pyproject.toml" ]; then \
+        if [ -f "m3gnet/requirements.txt" ]; then pip install --no-cache-dir -r m3gnet/requirements.txt; fi && \
+        pip install --no-cache-dir ./m3gnet; \
+    else \
+        pip install --no-cache-dir m3gnet==0.2.4; \
+    fi
+
+# Install MCP service dependencies
+RUN if [ -f "mcp_output/requirements.txt" ]; then \
+                pip install --no-cache-dir -r mcp_output/requirements.txt; \
+        elif [ -f "requirements.txt" ]; then \
+                pip install --no-cache-dir -r requirements.txt; \
+        fi
+
+EXPOSE 7860
+
+CMD ["python", "/app/entrypoint.py"]

entrypoint.py

@@ -0,0 +1,56 @@
+"""Container entrypoint for the M3GNet FastMCP service.
+
+The script searches for ``start_mcp.py`` in the extracted project tree and
+executes it with sensible defaults. This avoids hard-coding the deployment
+layout, which is helpful when only the ``mcp_output`` folder is uploaded to a
+Service (e.g., HuggingFace Space).
+"""
+
+from __future__ import annotations
+
+import os
+import sys
+from pathlib import Path
+
+
+def find_start_script(root: Path) -> Path | None:
+    """Return the first ``start_mcp.py`` found within ``root`` (depth <= 3)."""
+
+    max_depth = 3
+    queue = [(root, 0)]
+    while queue:
+        current, depth = queue.pop(0)
+        if not current.is_dir():
+            continue
+        # Look for the script in the current directory first
+        candidate = current / "start_mcp.py"
+        if candidate.is_file():
+            return candidate
+        if depth >= max_depth:
+            continue
+        for child in current.iterdir():
+            if child.is_dir():
+                queue.append((child, depth + 1))
+    return None
+
+
+def main() -> None:
+    root = Path("/app")
+    script = find_start_script(root)
+    if script is None:
+        print("[ERROR] 未找到 start_mcp.py。/app 目录内容如下：", file=sys.stderr)
+        for path in root.rglob("*"):
+            if path.is_file():
+                print(f" - {path.relative_to(root)}", file=sys.stderr)
+        sys.exit(1)
+
+    host = os.environ.get("MCP_HOST", "0.0.0.0")
+    port = os.environ.get("MCP_PORT", "7860")
+    mode = os.environ.get("MCP_MODE", "sse")
+
+    print(f"[INFO] 启动 FastMCP 服务：{script} (mode={mode}, host={host}, port={port})")
+    os.execv(sys.executable, [sys.executable, str(script), "--mode", mode, "--host", host, "--port", port])
+
+
+if __name__ == "__main__":
+    main()