pyroxa 1.0.0

Pure Python chemical kinetics and reactor simulation library - No compilation required!

PyroXa: Chemical Kinetics & Reactor Simulation

A pure Python library for chemical kinetics and reactor simulation. Built for students, researchers, and industry professionals.

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Features

• Reaction Kinetics: Elementary reactions, enzyme kinetics, surface reactions, temperature dependencies
• Reactors: Batch, CSTR, PFR, Packed Bed, Fluidized Bed, reactor networks
• Thermodynamics: Heat capacity, enthalpy, equilibrium, equations of state, phase equilibrium
• Transport: Diffusion, heat/mass transfer, dimensionless numbers
• Analysis: Sensitivity analysis, optimization, statistical methods, numerical solvers
• Specialized: Crystallization, catalyst performance, RTD, scale-up, process safety

132+ functions covering all aspects of chemical reaction engineering.

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Installation

git clone https://github.com/nikunjagarwal17/pyroxa.git
cd pyroxa/project
pip install -r requirements.txt
pip install -e .

Requirements: Python 3.8+, NumPy, SciPy, Matplotlib (optional), PyYAML

What does pip install -e . do?
It uses setup.py to install PyroXa in "editable" mode, allowing you to modify the source code and see changes immediately without reinstalling.

Alternative installation methods:

• Standard install: pip install . (uses setup.py for permanent installation)
• Direct from setup.py: python setup.py install (legacy method, not recommended)

See INSTALLATION_GUIDE.md for detailed instructions.

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Quick Example

import pyroxa

# Rate constant using Arrhenius equation
k = pyroxa.arrhenius_rate(A=1e10, Ea=50000, T=298.15)
print(f"Rate constant: {k:.2e} 1/s")

# Batch reactor - calculate time for conversion
time = pyroxa.batch_reactor_time(initial_conc=1.0, final_conc=0.2, rate_constant=0.15, order=1)
print(f"Time required: {time:.2f} time units")

# CSTR - calculate volume for target conversion
volume = pyroxa.cstr_volume(flow_rate=10.0, rate_constant=0.5, conversion=0.8, order=1)
print(f"CSTR volume: {volume:.2f} volume units")

# PFR - calculate volume for target conversion
pfr_vol = pyroxa.pfr_volume(flow_rate=10.0, rate_constant=0.5, conversion=0.8, order=1)
print(f"PFR volume: {pfr_vol:.2f} volume units")

# Heat capacity using NASA polynomials
cp = pyroxa.heat_capacity_nasa(T=500.0, coeffs=[3.298677, 0.0014082404, -3.963222e-06, 5.641515e-09, -2.444854e-12])
print(f"Heat capacity: {cp:.2f} J/mol/K")

More examples in examples/ folder.

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Documentation

• Installation Guide - Setup and troubleshooting
• Function Documentation - Complete API reference
• Examples - Industrial, pharmaceutical, and transport examples

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Testing

PyroXa includes a comprehensive test suite covering all 132+ functions and classes:

# Quick validation (fast)
python tests/quick_test.py

# Run all tests
python -m pytest tests/ -v

# Run specific category
python -m pytest tests/test_basic_kinetics.py -v

Test Coverage:

• 24 test files covering 26 documentation categories
• 200+ individual test methods
• 100% category coverage
• Core classes, exceptions, and utilities tested
• Automatic CI testing on Windows, macOS, Linux

See tests/README.md for complete test documentation.

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Project Structure

pyroxa/              # Main library (132 functions)
examples/            # Example scripts
tests/               # Test suite
docs/                # Documentation

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Use Cases

• Students: Homework, projects, learning reaction engineering concepts
• Researchers: Mechanism validation, parameter estimation, model development
• Industry: Reactor design, optimization, scale-up, safety analysis

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Contributing

Contributions welcome! Fork the repo, make changes, add tests, and submit a PR.

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Authors

Nikunj Agarwal (@nikunjagarwal17) - Lead Developer
Contact: [e-mail]
Issues: GitHub Issues

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License

MIT License - see LICENSE file for details.

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PyroXa v1.0.0 | Pure Python | Chemical Engineering Made Simple