rowan-mcp 0.1.0__py3-none-any.whl → 1.0.0__py3-none-any.whl

rowan_mcp/__init__.py

@@ -5,7 +5,7 @@ This package provides MCP (Model Context Protocol) server functionality
 for integrating with Rowan's computational chemistry platform.
 """
 
-__version__ = "0.1.0"
+__version__ = "1.0.0"
 __author__ = "Rowan MCP Team"
 __description__ = "MCP server for Rowan computational chemistry platform"
 

{rowan_mcp-0.1.0.dist-info → rowan_mcp-1.0.0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-mcp
-Version: 0.1.0
+Version: 1.0.0
 Summary: Model Context Protocol server for Rowan computational chemistry platform
 Project-URL: Homepage, https://github.com/k-yenko/rowan-mcp
 Author-email: Katherine Yenko <katherineyenko@example.com>
@@ -50,31 +50,38 @@ That's it - no command line setup needed!
 
 ---
 
-## **Manual Installation**
+## **Package Installation**
 
-**For developers or users who prefer command-line setup:**
+### **Using uv (recommended):**
+```bash
+# Install the package
+uv add rowan-mcp
+```
 
-### **1. Clone and Setup**
+### **Using pip:**
 ```bash
-git clone https://github.com/k-yenko/rowan-mcp.git
-cd rowan-mcp
-uv sync
+# Install the package
+pip install rowan-mcp
+
+# Or in a virtual environment
+python -m venv venv
+source venv/bin/activate  # On Windows: venv\Scripts\activate
+pip install rowan-mcp
 ```
 
-### **2. Get API Key**
-- Visit [labs.rowansci.com](https://labs.rowansci.com)
-- Create free account → Generate API key
+### **Get API Key & Configure**
 
-### **3. Configure Your MCP Client**
+1. **Get your API key**: Visit [labs.rowansci.com](https://labs.rowansci.com) → Create account → Generate API key
 
-**Claude Desktop Example:**
+2. **Configure your MCP client** (e.g., Claude Code, VSCode, Cursor, etc.):
+
+**With uv:**
 ```json
 {
   "mcpServers": {
     "rowan": {
       "command": "uv",
-      "args": ["run", "python", "-m", "rowan_mcp"],
-      "cwd": "/path/to/rowan-mcp",
+      "args": ["run", "rowan-mcp"],
       "env": {
         "ROWAN_API_KEY": "your_api_key_here"
       }
@@ -83,72 +90,76 @@ uv sync
 }
 ```
 
-*Replace `/path/to/rowan-mcp` with the actual path where you cloned the repository*
-
-**To find your path:**
-```bash
-# After cloning, run this in the rowan-mcp directory:
-pwd
-# Copy the output and use it as your "cwd" value
+**With pip/system Python:**
+```json
+{
+  "mcpServers": {
+    "rowan": {
+      "command": "rowan-mcp",
+      "env": {
+        "ROWAN_API_KEY": "your_api_key_here"
+      }
+    }
+  }
+}
 ```
 
-### **4. Start Using**
+### **Start Using**
 Ask your AI: *"Calculate the pKa of aspirin"* or *"Optimize the geometry of caffeine"*
 
-### **Alternative: Use .env file**
-Instead of putting your API key in the MCP config, create a `.env` file:
+---
+
+## **Development Installation**
+
+**For developers or contributors:**
+
+### **1. Clone and Setup**
 ```bash
-# In the rowan-mcp directory:
-echo "ROWAN_API_KEY=your_actual_api_key_here" > .env
+git clone https://github.com/k-yenko/rowan-mcp.git
+cd rowan-mcp
+uv sync
 ```
 
-Then use this simpler config (no env section needed):
+### **2. Configure for Development**
 ```json
 {
   "mcpServers": {
     "rowan": {
       "command": "uv",
       "args": ["run", "python", "-m", "rowan_mcp"],
-      "cwd": "/path/to/rowan-mcp"
+      "cwd": "/path/to/rowan-mcp",
+      "env": {
+        "ROWAN_API_KEY": "your_api_key_here"
+      }
     }
   }
 }
 ```
 
+*Replace `/path/to/rowan-mcp` with your actual clone path. Find it with `pwd` in the project directory.*
+
 ---
 
 ## **What You Can Do** 
 
 Ask the LLM to:
 - **Calculate drug properties**: *"Predict drug-likeness of aspirin"*
-- **Optimize molecular structures**: *"Optimize the geometry of aspirin"*  
+- **Optimize molecular structures**: *"Optimize the geometry of aspirin"* 
 - **Predict chemical behavior**: *"What's the pKa of acetic acid?"*
 - **Run calculations**: *"Calculate the HOMO and LUMO of benzene"*
 
 ## **System Requirements**
 
 - **Python 3.10+** (Python 3.11+ recommended)
-- **[uv](https://docs.astral.sh/uv/) package manager** 
+- **Package manager**: [uv](https://docs.astral.sh/uv/) (recommended) or pip
 - **Rowan API key** (free at [labs.rowansci.com](https://labs.rowansci.com))
-- **MCP-compatible client** (Claude Desktop, Continue, etc.)
-
-## **Testing Your Setup**
-
-You can test the server directly:
-```bash
-# In the rowan-mcp directory:
-uv run python -m rowan_mcp --help
-```
+- **MCP-compatible client** (Claude Desktop, etc.)
 
-## **Development**
 
-The installation above is the same for development! Additional commands:
+**Development commands** (if you cloned the repo):
 ```bash
-# Run server in HTTP/SSE mode  
+# Run from source
 uv run python -m rowan_mcp --http
-
-# Run server in STDIO mode (default)
-uv run python -m rowan_mcp
 ```
 
 ---
@@ -214,3 +225,21 @@ If you use this MCP tool in your research, please cite the underlying Rowan plat
 Rowan Scientific. https://www.rowansci.com (accessed 2025-07-01).
 
 For complete citation information including specific computational engines, methods, and workflows used in your calculations, please refer to [Rowan's citation guidelines](https://docs.rowansci.com/citations).
+
+---
+
+## **Publishing (Maintainer Notes)**
+
+To publish a new version to PyPI:
+
+```bash
+# Update version in pyproject.toml and rowan_mcp/__init__.py
+# Build the package
+uv build
+
+# Publish to PyPI (requires API token)
+uv publish
+
+# Or publish to TestPyPI first
+uv publish --index-url https://test.pypi.org/simple/
+```

{rowan_mcp-0.1.0.dist-info → rowan_mcp-1.0.0.dist-info}/RECORD

@@ -1,4 +1,4 @@
-rowan_mcp/__init__.py,sha256=5aKQpVtWYO9EkP3ohOtYwQhdDQPAlD_pcrdDA4eTabk,381
+rowan_mcp/__init__.py,sha256=P0K_WQJCQuyQtG4fNFto6Wutijtle32lG9sFB96cYiw,381
 rowan_mcp/__main__.py,sha256=I7wCpoCPLrCx_tWozFBtCtnoL65lmgDiZnEumj3vijM,388
 rowan_mcp/server.py,sha256=47MsJchxzqRVd4mFQXR81wYXBX8B8fFUkl7wDYB5uMs,7702
 rowan_mcp/functions/admet.py,sha256=m_RD7OJ8GDocEInHw4zOmk4tBf2mWBGTL3LVt-vo_mU,2438
@@ -29,7 +29,7 @@ rowan_mcp/functions/spin_states.py,sha256=NG7uJjTi_Fx-E4Qr7RzjNhfFmKlHfIGMD0Uhyo
 rowan_mcp/functions/system_management.py,sha256=UwdKD46FNEJh1zEPpvFW7-JBD6g8x-xSbmH7lrcubx0,20089
 rowan_mcp/functions/tautomers.py,sha256=oXFUpMgCVtXy2JnyCb8G04vYj_anJj4WThD26ZGOsZ0,2694
 rowan_mcp/functions/workflow_management.py,sha256=EqXRqj0EuJz7h2igqOHBpq23Qyo-KT9geWp39URacxw,21130
-rowan_mcp-0.1.0.dist-info/METADATA,sha256=TfHD5ogfzGBMh3oUjSrj-HuUWBerl31bhlca61Gtgug,6336
-rowan_mcp-0.1.0.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-rowan_mcp-0.1.0.dist-info/entry_points.txt,sha256=QkmK3GHkTNA6gqyTIFrl2V2eVBm-VBdRAlDNsvi4Rl0,52
-rowan_mcp-0.1.0.dist-info/RECORD,,
+rowan_mcp-1.0.0.dist-info/METADATA,sha256=wqqheHW12cXQmu4Ocp-j551vbx1oJ72P5kB85Q65q8g,6628
+rowan_mcp-1.0.0.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+rowan_mcp-1.0.0.dist-info/entry_points.txt,sha256=QkmK3GHkTNA6gqyTIFrl2V2eVBm-VBdRAlDNsvi4Rl0,52
+rowan_mcp-1.0.0.dist-info/RECORD,,