rowan-mcp 1.0.0__py3-none-any.whl → 1.0.2__py3-none-any.whl

{rowan_mcp-1.0.0.dist-info → rowan_mcp-1.0.2.dist-info}/METADATA

@@ -1,9 +1,9 @@
 Metadata-Version: 2.4
 Name: rowan-mcp
-Version: 1.0.0
+Version: 1.0.2
 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>
+Author-email: Katherine Yenko <katherineayenko@gmail.com>
 License: MIT
 Classifier: Development Status :: 3 - Alpha
 Classifier: Intended Audience :: Science/Research
@@ -32,7 +32,7 @@ Description-Content-Type: text/markdown
 
 # Rowan MCP Server
 
-This project wraps an MCP (Model Context Protocol) around Rowan's tools, making it easy for users to submit complex quantum chemistry calculations in natural everyday language. 
+This project wraps an MCP (Model Context Protocol) around Rowan's tools, making it easy for users to design molecuels and run simulations in natural everyday language. 
 
 ---
 
@@ -52,36 +52,17 @@ That's it - no command line setup needed!
 
 ## **Package Installation**
 
-### **Using uv (recommended):**
-```bash
-# Install the package
-uv add rowan-mcp
-```
-
-### **Using pip:**
-```bash
-# 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
-```
+### **Option 1: Auto-Install (No manual installation needed!)**
 
-### **Get API Key & Configure**
+Just add this to your MCP configuration and it will automatically install and run:
 
-1. **Get your API key**: Visit [labs.rowansci.com](https://labs.rowansci.com) → Create account → Generate API key
-
-2. **Configure your MCP client** (e.g., Claude Code, VSCode, Cursor, etc.):
-
-**With uv:**
+**Using uvx (simplest):**
 ```json
 {
   "mcpServers": {
     "rowan": {
-      "command": "uv",
-      "args": ["run", "rowan-mcp"],
+      "command": "uvx",
+      "args": ["--from", "rowan-mcp", "rowan-mcp"],
       "env": {
         "ROWAN_API_KEY": "your_api_key_here"
       }
@@ -90,12 +71,13 @@ pip install rowan-mcp
 }
 ```
 
-**With pip/system Python:**
+**Using uv run (alternative):**
 ```json
 {
   "mcpServers": {
     "rowan": {
-      "command": "rowan-mcp",
+      "command": "uv",
+      "args": ["run", "--with", "rowan-mcp", "-m", "rowan_mcp"],
       "env": {
         "ROWAN_API_KEY": "your_api_key_here"
       }
@@ -104,30 +86,26 @@ pip install rowan-mcp
 }
 ```
 
-### **Start Using**
-Ask your AI: *"Calculate the pKa of aspirin"* or *"Optimize the geometry of caffeine"*
-
----
+### **Option 2: Manual Installation**
 
-## **Development Installation**
+If you prefer to install the package first:
 
-**For developers or contributors:**
+**Using uv:**
+```bash
+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
+pip install rowan-mcp
 ```
 
-### **2. Configure for Development**
+Then use this configuration:
 ```json
 {
   "mcpServers": {
     "rowan": {
-      "command": "uv",
-      "args": ["run", "python", "-m", "rowan_mcp"],
-      "cwd": "/path/to/rowan-mcp",
+      "command": "rowan-mcp",
       "env": {
         "ROWAN_API_KEY": "your_api_key_here"
       }
@@ -136,7 +114,13 @@ uv sync
 }
 ```
 
-*Replace `/path/to/rowan-mcp` with your actual clone path. Find it with `pwd` in the project directory.*
+### **Get API Key**
+
+Visit [labs.rowansci.com](https://labs.rowansci.com) → Create account → Generate API key
+
+### **Start Using**
+
+Ask your AI: *"Calculate the pKa of aspirin"* or *"Optimize the geometry of caffeine"*
 
 ---
 
@@ -155,7 +139,6 @@ Ask the LLM to:
 - **Rowan API key** (free at [labs.rowansci.com](https://labs.rowansci.com))
 - **MCP-compatible client** (Claude Desktop, etc.)
 
-
 **Development commands** (if you cloned the repo):
 ```bash
 # Run from source
@@ -164,7 +147,7 @@ uv run python -m rowan_mcp --http
 
 ---
 
-## Available Tools
+## **Available Tools**
 
 ### Chemistry Calculations
 - `rowan_basic_calculation` - Energy, optimization, frequencies
@@ -183,7 +166,6 @@ uv run python -m rowan_mcp --http
 ### Drug Discovery
 - `rowan_admet` - ADME-Tox properties
 
-
 ### Reactivity Analysis  
 - `rowan_fukui` - Reactivity sites
 - `rowan_spin_states` - Spin multiplicities
@@ -192,13 +174,13 @@ uv run python -m rowan_mcp --http
 - `rowan_folder_create/list/update/delete` - Organize calculations
 - `rowan_workflow_create/list/status/stop` - Manage workflows
 
-## Requirements
+## **Requirements**
 
 - Python 3.10+
 - Rowan API key
 - MCP-compatible AI assistant (Claude Desktop, etc.)
 
-## Getting Help
+## **Getting Help**
 
 - **Documentation**: [docs.rowansci.com](https://docs.rowansci.com/)
 - or ping me! 
@@ -218,7 +200,7 @@ uv run python -m rowan_mcp --http
 - [ ] Multistage optimization sometimes shows unexpected imaginary frequencies
 - [ ] Some calculations show as finished in logs but not in Rowan UI
 
-## Citation
+## **Citation**
 
 If you use this MCP tool in your research, please cite the underlying Rowan platform:
 
@@ -243,3 +225,11 @@ uv publish
 # Or publish to TestPyPI first
 uv publish --index-url https://test.pypi.org/simple/
 ```
+
+To update the dxt file:
+```bash
+# After updating the PyPI package, update all changed tools/functions
+
+# Then update the desktop extension
+dxt pack rowan-dxt
+```

{rowan_mcp-1.0.0.dist-info → rowan_mcp-1.0.2.dist-info}/RECORD

@@ -1,26 +1,25 @@
-rowan_mcp/__init__.py,sha256=P0K_WQJCQuyQtG4fNFto6Wutijtle32lG9sFB96cYiw,381
+rowan_mcp/__init__.py,sha256=VDEcimR-BO3hPSxH-0R-dDQBCR2AKvWllMBaiVV2Zfc,376
 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
 rowan_mcp/functions/bde.py,sha256=x6Wmnqzy3zRDvSM_AlxSm_0ksg9lI2zV1PiBzXjU_sU,3634
 rowan_mcp/functions/calculation_retrieve.py,sha256=jL28RKvZX3QUeZ_qDlBfLdGG_Lsk6LyA1xjsHvPM-mg,3376
-rowan_mcp/functions/conformers.py,sha256=tzMMeZ44Vw5ZmD9wZtGxyFlwoeu1izr6wdAFNwwwGKA,5171
+rowan_mcp/functions/conformers.py,sha256=2Bjim0v5xajWykVwRU9YPwtNyqIo6n2wiLDgR2_5wE8,2552
 rowan_mcp/functions/descriptors.py,sha256=HJXsMZmgx-PdqfSe39D0BcMxzRYmR38gt98fXIMc69w,2747
 rowan_mcp/functions/docking.py,sha256=J-bcgig_68x07eCpVPG1ZJKdUFsPVeDuvhoeM9Y9V9I,13954
 rowan_mcp/functions/docking_enhanced.py,sha256=lwviIWg_26VW8VlITIlHd-Lbw8E25tnvNrLfzK6fLJs,5528
-rowan_mcp/functions/electronic_properties.py,sha256=qJpn-iEXTsk_wVcHYVq-7TLK7_T3JP-z7viHxg2L434,11741
+rowan_mcp/functions/electronic_properties.py,sha256=hBpUz0lP5ImRS8U8Cqd04tl_vzyoUSl3eP1sHKvG7Yg,8154
 rowan_mcp/functions/folder_management.py,sha256=qPZ6cjC2AFxr1BhXpRsJk2AZAF7GV5ojy6oJDQjYKbw,4874
-rowan_mcp/functions/fukui.py,sha256=HvR8qC_eBJ2ojGhf50DIGVr9luowMvfPnU8txyfCVaQ,15339
+rowan_mcp/functions/fukui.py,sha256=7uz0kQ-Bt9_m4YXto4BlEJFbAknusnwZlfl67tWrwmg,7750
 rowan_mcp/functions/hydrogen_bond_basicity.py,sha256=xH7czHEF_stKnQoh-F93b8G8936DCTYjkf6nTa7kmKo,3081
 rowan_mcp/functions/irc.py,sha256=ulMfkpVTXoQDwFVzAJRcEbyZpFxM2LucO7Mq-XkgNTs,4096
-rowan_mcp/functions/macropka.py,sha256=CreAYpGKpJ9pQBgpEHXnN3kCH33qbm08Xa7jKhPkMic,8219
+rowan_mcp/functions/macropka.py,sha256=ze0D8R5-1-FLfOLXNe06I-BUAUKF9CHeWuTYw30sT1s,3985
 rowan_mcp/functions/molecular_converter.py,sha256=j9YeCnaHZahwkhG2EZNPu5VVmGy2sqIHPB_qf1ojoec,17349
 rowan_mcp/functions/molecular_dynamics.py,sha256=yzA03LeFv8K59Cg1SAnavWwmodl4_KW667pRHJQTXNw,6990
-rowan_mcp/functions/molecule_cache.db,sha256=Fq1LLzSFPy4f7MrZPLhMhU3yA_gE10YQUPLhIQcfHQU,28672
-rowan_mcp/functions/molecule_lookup.py,sha256=I0infAB-9zN6LNCEyEQNDvLvlQ5L5nOrVJGWF6jLD9s,18466
+rowan_mcp/functions/molecule_lookup.py,sha256=Ff3ARljNbLlGgSinREl6OFxoJ-HVXtbXPxy-r_6CMKs,1467
 rowan_mcp/functions/multistage_opt.py,sha256=lWwgXZgpXnWsjgonkA1toks4t01Cdxo822xmT2EOssM,6185
 rowan_mcp/functions/pdb_handler.py,sha256=EnhRqxStnke5kiSnDaWOzcJT8fAHW6VVIhTaH6ODkWE,6241
-rowan_mcp/functions/pka.py,sha256=EFGIFtq2HrtNzcU5-3-ncgmpiwIGnOE-vROjr_eC1Nk,5014
+rowan_mcp/functions/pka.py,sha256=9Ne2mBxX1wryyVJm-T66o6_KPfARHnab6sKqLXpt3oU,2335
 rowan_mcp/functions/redox_potential.py,sha256=NXU1sEkMqI-2-LD9qv7qaBhkmAvwU3dFGLQ988DG4cc,13114
 rowan_mcp/functions/scan.py,sha256=LWr6YKwCG3gv0ZtyCbPaJ81NlQyFTHFZ4WnXvSRxmVg,24235
 rowan_mcp/functions/scan_analyzer.py,sha256=vnAokCFOxYbv3Px3p9dEIxQXL7ot6UMjeUfMb_ZF6Ug,13479
@@ -29,7 +28,7 @@ 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-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,,
+rowan_mcp-1.0.2.dist-info/METADATA,sha256=YnmsMhwW2K0VHeU30HuBNOV-vCKo1eoqGdBpw50XxtQ,6425
+rowan_mcp-1.0.2.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+rowan_mcp-1.0.2.dist-info/entry_points.txt,sha256=QkmK3GHkTNA6gqyTIFrl2V2eVBm-VBdRAlDNsvi4Rl0,52
+rowan_mcp-1.0.2.dist-info/RECORD,,