chemapp-rs

A Rust interface for chemical thermodynamics calculations using ChemApp, providing safe and ergonomic access to native thermochemical equilibrium routines.

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📌 Overview

chemapp-rs is a Rust library that wraps and interfaces with ChemApp, a widely used thermochemical calculation engine (provided by GTT Technologies).

This crate provides:

• Safe Rust abstractions over native ChemApp bindings
• Structured error handling
• High-level calculation utilities
• Modular design for extensibility

It is designed for:

• Thermodynamic equilibrium calculations
• Chemical process simulations
• Scientific computing workflows

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✨ Features

• 🔬 Interface to ChemApp native library
• 🧮 Thermodynamic calculation utilities
• ⚙️ Safe wrapper around unsafe FFI calls
• 🧱 Modular architecture
• ❗ Robust error handling
• 🔗 Interaction modeling support

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🛠️ Tech Stack

• Language: Rust
• FFI: Native bindings (ChemApp)
• Architecture: Modular Rust crate

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📂 Project Structure

src/
├── lib.rs           # Library entry point
├── main.rs          # Example / CLI entry
├── calculator.rs    # Core calculation logic
├── interactions.rs  # Interaction modeling
├── native.rs        # FFI bindings to ChemApp
├── defs.rs          # Constants and definitions
├── error.rs         # Error handling

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🚀 Getting Started

1. Clone the repository

git clone https://github.com/evnekdev/chemapp-rs.git
cd chemapp-rs

2. Build

cargo build

3. Run example

cargo run

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⚠️ Requirements

This crate depends on ChemApp, which is:

• Proprietary software
• Must be installed separately
• Requires proper licensing

Ensure:

• ChemApp libraries are installed
• Environment variables / linker paths are configured correctly

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📊 Usage

Example (conceptual):

use chemapp_rs::calculator::Calculator;

fn main() {
    let mut calculator = Calculator::from_library(r"ca_vc_e_local.dll", r"c:\_WORK\Continuous\diagrams\007_Al2O3-SiO2\BETA_Al-Si-O.dat").unwrap();
	calculator.set_transform(&["SiO2","Al2O3"]);
	calculator.calculate_isothermal_d(&dvector![0.1, 0.9], 2200.0);
	for idx in (0..100).components_valid(&calculator).components_names(&calculator) {
		println!("idx = {:?}", &idx);
	}
	for idx in (0..100).phases_valid(&calculator).phases_status_eliminated(&calculator).phases_names(&calculator) {
		println!("idx = {:?}", &idx);
	}
	
	for idx in (0..100).phases_valid(&calculator).phases_constituents(&calculator).constituents_hm(&calculator){
		println!("idx = {:?}", &idx);
	}
}

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🧩 Core Modules

native.rs

• Low-level FFI bindings
• Unsafe interface to ChemApp

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calculator.rs

• High-level API
• Encapsulates computation workflows

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interactions.rs

• Models interactions between components

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error.rs

• Custom error types
• Safe error propagation

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defs.rs

• Constants and shared definitions

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🧪 Testing

cargo test

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⚠️ Limitations

• Requires external ChemApp installation
• Limited by ChemApp API capabilities
• Platform-specific linking considerations

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📈 Roadmap

• Improve documentation
• Add more high-level APIs
• Expand examples
• Improve error reporting
• Cross-platform support enhancements

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🤝 Contributing

Contributions are welcome!

1. Fork the repository
2. Create a branch
3. Commit changes
4. Open a Pull Request

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🐛 Issues

Report bugs or request features:

https://github.com/evnekdev/chemapp-rs/issues

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📄 License

MIT

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📬 Contact

Evgenii Nekhoroshev
https://github.com/evnekdev