OpenQC-VSCode

Universal VS Code extension for quantum chemistry software with multi-LSP support and advanced visualization

🚀 What's New in v2.0

OpenQC-VSCode is now a universal platform for quantum chemistry! We've expanded from a single-tool focus to supporting 7 major quantum chemistry packages with automatic LSP detection and unified visualization.

Major Features

✅ Universal LSP Support - Auto-detect and launch language servers for 7 quantum chemistry packages
✅ Molecular Visualization - Interactive 3D rendering with 3Dmol.js
✅ Data Visualization - Plot SCF energies, convergence data with Plotly.js
✅ Input Preview - Structured preview of input file parameters
✅ Developer Tools - Syntax highlighting, validation, and LSP diagnostics

Features

🎯 Core Capabilities

🚀 Universal LSP Support: Automatic detection and management of language servers for:
- CP2K
- VASP
- Gaussian
- ORCA
- Quantum ESPRESSO
- GAMESS
- NWChem
🔬 Molecular Visualization: Interactive 3D structure rendering with 3Dmol.js
- Multiple visualization styles: stick, sphere, line, cartoon
- Spin and zoom controls
- Real-time structure preview from input files
📊 Data Visualization: Plot calculation data with Plotly.js
- SCF energy convergence
- K-point grids
- Automatic data extraction from output files
- Interactive and responsive charts
📝 Input Preview: Structured display of input file parameters
- Section-based organization
- Parameter extraction and display
- Syntax highlighting for all formats
🛠️ Developer Tools:
- Syntax highlighting for all 7 quantum chemistry formats
- File type auto-detection
- Language server management (start/stop/restart)
- Error diagnostics from LSPs

🔬 Supported Quantum Chemistry Packages

Package	Language ID	Files	Syntax	Visualization	LSP
CP2K	`cp2k`	`.inp`	✅	✅	✅
VASP	`vasp`	`INCAR`, `POSCAR`, `KPOINTS`, `POTCAR`	✅	✅	✅
Gaussian	`gaussian`	`.gjf`, `.com`	✅	✅	✅
ORCA	`orca`	`.inp`	✅	✅	✅
Quantum ESPRESSO	`qe`	`.in`, `.pw.in`, `.relax.in`, etc.	✅	✅	✅
GAMESS	`gamess`	`.inp`	✅	✅	✅
NWChem	`nwchem`	`.nw`, `.nwinp`	✅	✅	✅

Installation

From VSCode Marketplace

Open VSCode
Press Ctrl+Shift+X (Windows/Linux) or Cmd+Shift+X (macOS)
Search for "OpenQC-VSCode"
Click "Install"

From Source

git clone https://github.com/newtontech/OpenQC-VSCode.git
cd OpenQC-VSCode
npm install
npm run compile
# Package and install locally
npx vsce package
code --install-extension openqc-vscode-*.vsix

Quick Start

1. Open a Quantum Chemistry File

Open any supported file (e.g., POSCAR, input.com, job.inp) in VSCode. The extension will automatically detect the file type and launch the appropriate language server.

2. Visualize Molecular Structure

Option 1: Click the structure icon in the editor title bar
Option 2: Press Ctrl+Shift+P and run OpenQC: Visualize Structure
Option 3: Right-click and select "OpenQC: Visualize Structure"

3. Plot Calculation Data

Option 1: Click the plot icon in the editor title bar
Option 2: Press Ctrl+Shift+P and run OpenQC: Plot Calculation Data

4. Preview Input File

Option 1: Press Ctrl+Shift+P and run OpenQC: Preview Input File
Option 2: Right-click and select "OpenQC: Preview Input File"

5. Manage Language Servers

# Start language server
Ctrl+Shift+P > OpenQC: Start Language Server

# Stop language server
Ctrl+Shift+P > OpenQC: Stop Language Server

# Restart language server
Ctrl+Shift+P > OpenQC: Restart Language Server

Configuration

LSP Configuration

Configure language server paths in your settings.json:

{
  "openqc.lsp.cp2k.enabled": true,
  "openqc.lsp.cp2k.path": "cp2k-lsp-enhanced",
  
  "openqc.lsp.vasp.enabled": true,
  "openqc.lsp.vasp.path": "vasp-lsp",
  
  "openqc.lsp.gaussian.enabled": true,
  "openqc.lsp.gaussian.path": "gaussian-lsp",
  
  "openqc.lsp.orca.enabled": true,
  "openqc.lsp.orca.path": "orca-lsp",
  
  "openqc.lsp.qe.enabled": true,
  "openqc.lsp.qe.path": "qe-lsp",
  
  "openqc.lsp.gamess.enabled": true,
  "openqc.lsp.gamess.path": "gamess-lsp",
  
  "openqc.lsp.nwchem.enabled": true,
  "openqc.lsp.nwchem.path": "nwchem-lsp"
}

Visualization Configuration

{
  "openqc.visualization.moleculeRenderer": "3Dmol.js",
  "openqc.visualization.plotLibrary": "Plotly.js",
  "openqc.visualization.autoOpen": true
}

Commands

Command	Description
`OpenQC: Visualize Structure`	Open 3D molecular structure viewer
`OpenQC: Plot Calculation Data`	Plot SCF energies and convergence data
`OpenQC: Preview Input File`	Show structured preview of input file
`OpenQC: Start Language Server`	Manually start the language server
`OpenQC: Stop Language Server`	Stop the language server
`OpenQC: Restart Language Server`	Restart the language server

Architecture

LSP Manager

The LSP Manager automatically:

Detects the quantum chemistry software from file extension and content
Launches the appropriate language server
Manages server lifecycle (start/stop/restart)
Handles multiple file types simultaneously

Visualization Pipeline

Input File → Parser → Atoms/Data → Webview → 3Dmol.js/Plotly.js

File Type Detection

Multi-layer detection:

Filename match - Exact filename (e.g., INCAR, POSCAR)
Extension match - File extension (e.g., .inp, .gjf)
Content analysis - Regex patterns for ambiguous cases

Development

Prerequisites

Node.js 18+
TypeScript 5.3+
VSCode 1.85+

Setup

# Clone repository
git clone https://github.com/newtontech/OpenQC-VSCode.git
cd OpenQC-VSCode

# Install dependencies
npm install

# Compile
npm run compile

# Watch mode for development
npm run watch

Project Structure

OpenQC-VSCode/
├── src/
│   ├── extension.ts              # Extension entry point
│   ├── managers/
│   │   ├── LSPManager.ts         # Language server management
│   │   └── FileTypeDetector.ts   # File type detection
│   ├── providers/
│   │   ├── StructureViewer.ts    # 3D structure visualization
│   │   └── DataPlotter.ts        # Data plotting
│   └── visualizers/
│       └── Molecule3D.ts         # Molecule parsing
├── syntaxes/                      # Syntax highlighting
├── language-configurations/       # Language config
├── package.json
├── tsconfig.json
└── README.md

Testing

# Run tests
npm test

# Run with coverage
npm run test:coverage

# Run linting
npm run lint

Contributing

We welcome contributions! Please see CONTRIBUTING.md for guidelines.

Areas for Contribution

🐛 Bug fixes
💡 New features
📝 Documentation improvements
🎨 UI/UX improvements
🔧 Additional LSP integrations
📊 New visualization types

Roadmap

v2.1 (Planned)

[ ] Format conversion between quantum chemistry formats
[ ] Batch visualization
[ ] Custom color schemes
[ ] Export images

v2.2 (Planned)

[ ] Real-time calculation monitoring
[ ] Integration with job schedulers
[ ] Parameter templates
[ ] Cloud storage integration

v3.0 (Future)

[ ] AI-powered parameter optimization
[ ] Natural language input generation
[ ] Workflow automation
[ ] Multi-package job orchestration

Documentation

Project Roadmap - Development plan and milestones
TDD Guidelines - Testing best practices
Task Management - How we organize work
Architecture - System design
API Reference - Developer documentation

License

This project is licensed under the MIT License - see the LICENSE file for details.

Acknowledgments

3Dmol.js - Interactive molecular visualization
Plotly.js - Interactive data visualization
vscode-languageclient - VS Code Language Client library
Quantum Chemistry Community - Inspiration and feedback

Support

📧 Email: support@newtontech.com
💬 Discord: Join our community
📖 Documentation: docs.openqc.dev
🐛 Issues: GitHub Issues
💬 Discussions: GitHub Discussions

Citation

If you use OpenQC-VSCode in your research, please cite:

@software{openqc2026,
  title = {OpenQC-VSCode: Universal VS Code Extension for Quantum Chemistry},
  author = {NewtonTech},
  year = {2026},
  version = {2.0},
  url = {https://github.com/newtontech/OpenQC-VSCode}
}

Made with ❤️ by the NewtonTech team

⭐ Star us on GitHub if you find OpenQC-VSCode helpful!