OpenQC-VSCode

VSCode Extension for Quantum Chemistry Input Files: Visualization, Editing, Conversion, and AI-Assisted Modification

Features

🎯 Core Capabilities

• Universal Parser: Support for VASP, Gaussian, ORCA, and more
• 3D Visualization: Interactive molecular structure rendering
• Format Conversion: Seamless conversion between different quantum chemistry formats
• AI Assistance: Smart suggestions and optimizations powered by AI
• Syntax Highlighting: Beautiful syntax highlighting for all supported formats

🔬 Supported Formats

Format	Read	Write	Visualize	Convert
VASP (INCAR, POSCAR, KPOINTS, POTCAR)	✅	✅	✅	✅
Gaussian (.com, .gjf)	✅	✅	✅	✅
ORCA (.inp)	✅	✅	✅	✅
XYZ	✅	✅	✅	✅
PDB	✅	✅	✅	✅
CIF	✅	✅	✅	✅

🤖 AI Features

• Parameter Suggestions: Get AI-powered recommendations for calculation parameters
• Error Debugging: Understand and fix failed calculations
• Natural Language Generation: Create input files from descriptions
• Parameter Explanation: Understand what each parameter does

Installation

From VSCode Marketplace

1. Open VSCode
2. Press Ctrl+Shift+X (Windows/Linux) or Cmd+Shift+X (macOS)
3. Search for "OpenQC-VSCode"
4. 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.

2. Parse and Validate

The extension automatically parses your file and shows:

• Syntax highlighting
• Error markers for invalid syntax
• Hover tooltips for parameters

3. Visualize Structure

Press Ctrl+Shift+P and run OpenQC: Visualize Structure to see 3D rendering.

4. Convert Format

Run OpenQC: Convert File to convert between formats.

5. Get AI Suggestions

Run OpenQC: AI Suggest to get intelligent parameter recommendations.

Configuration

Add these settings to your settings.json:

{
  "openqc.ai.provider": "openai",
  "openqc.ai.model": "gpt-4",
  "openqc.ai.apiKey": "your-api-key",
  "openqc.visualization.renderer": "ngl",
  "openqc.parsers.preferPython": false,
  "openqc.conversion.preserveMetadata": true
}

Commands

Command	Description
OpenQC: Parse File	Parse current file
OpenQC: Visualize Structure	Open 3D visualization
OpenQC: Convert File	Convert to different format
OpenQC: Validate File	Check for errors
OpenQC: AI Suggest	Get AI suggestions
OpenQC: AI Explain	Explain parameters

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

Development

Prerequisites

• Node.js 18+
• Python 3.8+ (for backend integrations)
• VSCode 1.85+

Setup

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

# Install dependencies
npm install
pip install -e .[dev]

# Run tests
npm test
pytest

# Build
npm run compile

Testing

We follow Test-Driven Development (TDD):

# Run unit tests
npm run test:unit

# Run integration tests
npm run test:integration

# Run e2e tests
npm run test:e2e

# Generate coverage
npm run test:coverage

See TDD-GUIDELINES.md for details.

Contributing

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

Ways to Contribute

• 🐛 Report bugs
• 💡 Suggest features
• 📝 Improve documentation
• 🔧 Submit pull requests
• ⭐ Star the repository

Roadmap

See PLAN.md for detailed roadmap.

Current Phase: Foundation (Weeks 1-4)

• Core parsing engine
• Syntax highlighting
• Basic visualization

Upcoming Phases

• Phase 2: Advanced visualization
• Phase 3: Format conversion
• Phase 4: AI integration
• Phase 5: Performance optimization

License

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

Acknowledgments

• dpdata - Format conversion
• ASE - Atomic Simulation Environment
• NGL Viewer - 3D molecular visualization
• Three.js - 3D graphics library

Support

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

Citation

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

@software{openqc2026,
  title = {OpenQC-VSCode: VSCode Extension for Quantum Chemistry Input Files},
  author = {NewtonTech},
  year = {2026},
  url = {https://github.com/newtontech/OpenQC-VSCode}
}

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Made with ❤️ by the NewtonTech team