chemapproxy

Python bindings and proxy interface for ChemApp — enabling thermochemical and phase equilibrium calculations directly from Python.

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🚀 Overview

chemapproxy is a Python package that provides a lightweight interface to ChemApp, a widely used thermochemical calculation engine. It allows you to:

• Access ChemApp functions from Python
• Perform thermodynamic and phase equilibrium calculations
• Integrate ChemApp workflows with NumPy, Pandas, and modern Python tooling
• Extend or customize bindings for advanced use cases

This package is designed for scientists, engineers, and researchers working in:

• Thermodynamics
• Metallurgy
• Materials science
• Chemical engineering

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✨ Features

• 🔗 Direct bindings to ChemApp core functions
• ⚡ Optional integration with official chemapp Python package (if installed)
• 🧱 Modular structure (raw, entities, custom)
• 🧮 NumPy & Pandas compatibility
• 🛠 Cython-based performance optimizations
• 🧩 Extensible architecture for custom workflows

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📦 Installation

Install from PyPI:

pip install chemapproxy

Requirements

• Python 3.9 – 3.11
• NumPy
• Pandas
• Cython
• PyYAML
• pyparsing
• chemformulapy

⚠️ Note: ChemApp binaries (DLLs) are required for full functionality and must be available on your system.

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⚙️ Setup

Ensure that ChemApp dynamic libraries are accessible:

• On Windows: .dll files (e.g., ca_vc_e_x64.dll)
• Add them to your system PATH or project directory

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🧪 Quick Example

import chemapproxy.raw as ca

# Example: check architecture
print("Running on 64-bit:", ca.isx64())

# Further ChemApp calls depend on your data and setup

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🧩 Project Structure

chemapproxy/
├── src/chemapproxy/
│   ├── raw.py        # Low-level ChemApp bindings
│   ├── entities.py   # Data structures and abstractions
│   ├── custom.py     # Higher-level utilities
│   └── __init__.py
├── pyproject.toml
├── setup.py
└── README.md

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🔌 Integration with ChemApp

If the official ChemApp Python package (chemapp.basic) is installed,
chemapproxy will automatically detect and use it as a backend.

Otherwise, it falls back to direct dynamic library bindings via ctypes.

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🛠 Development

Clone the repository:

git clone https://github.com/evnekdev/chemapproxy.git
cd chemapproxy

Install in editable mode:

pip install -e .

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🧱 Building

To build distributions:

python -m build

Wheels and source distributions will be available in dist/.

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📊 Use Cases

• Phase equilibrium simulations
• Thermodynamic database evaluation
• Metallurgical process modeling
• Research and teaching in thermochemistry

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⚠️ Limitations

• Requires external ChemApp libraries
• Platform-specific binaries (especially Windows-focused)
• Some low-level functions may require domain knowledge

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🗺 Roadmap

• Improved documentation and examples
• Cross-platform support enhancements
• Higher-level API abstractions
• Expanded test coverage

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🤝 Contributing

Contributions are welcome!

1. Fork the repository
2. Create a feature branch
3. Submit a pull request

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📄 License

MIT License — see LICENSE for details.

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👤 Author

Evgenii Nekhoroshev
📧 evgnekhoroshev@gmail.com
🔗 https://github.com/evnekdev

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🔗 Links

• Homepage: https://github.com/evnekdev/chemapproxy
• Issues: https://github.com/evnekdev/chemapproxy/issues

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💡 Acknowledgements

• ChemApp by GTT-Technologies
• Scientific Python ecosystem (NumPy, Pandas)