solubilityCCS 0.3.0

A Python package for analyzing solubility and acid formation behavior in Carbon Capture and Storage (CCS) systems

SolubilityCCS

A Python package for analyzing solubility and acid formation behavior in Carbon Capture and Storage (CCS) systems.

Installation

From PyPI (Recommended)

pip install solubilityCCS

From Source

git clone <repository-url>
cd SolubilityCCS
pip install -e .

Quick Start

from solubilityCCS import Fluid

# Create a fluid system
fluid = Fluid()
fluid.add_component("CO2", 0.999)
fluid.add_component("H2SO4", 10e-6)  # 10 ppm
fluid.add_component("H2O", 10e-6)    # 10 ppm

# Set conditions
fluid.set_temperature(275.15)  # 2°C
fluid.set_pressure(60.0)       # 60 bara

# Perform calculations
fluid.calc_vapour_pressure()
fluid.flash_activity()

# Analyze results
print(f"Gas phase fraction: {fluid.betta}")
print(f"Number of phases: {len(fluid.phases)}")

Features

• Fluid property calculations for CO2-acid-water systems
• Phase behavior analysis using NeqSim
• Acid formation risk assessment
• Support for various acids (H2SO4, HNO3, etc.)
• Comprehensive testing suite

Development Setup

Prerequisites

• Python 3.8 or higher
• Git

Quick Start

1. Clone the repository:

   git clone <repository-url>
   cd SolubilityCCS
   

2. Install dependencies:

   make install-dev
   

3. Set up pre-commit hooks (REQUIRED):

   make setup-pre-commit
   

4. Run tests:

   make test
   

Pre-commit Hooks

This project uses pre-commit hooks to ensure code quality. All commits must pass pre-commit checks.

Pre-commit hooks include:

• Code formatting (black, isort)
• Linting (flake8)
• Type checking (mypy)
• Security scanning (bandit)
• Documentation style (pydocstyle)
• General code quality checks

To run pre-commit manually:

pre-commit run --all-files

Development Commands

# Install dependencies
make install-dev

# Set up pre-commit hooks
make setup-pre-commit

# Format code
make format

# Run linting
make lint

# Run type checking
make type-check

# Run security checks
make security-check

# Run tests
make test
make test-coverage
make test-unit
make test-integration

# Clean up artifacts
make clean

Usage

Basic Example

from solubilityccs import Fluid

# Create a fluid with CO2, acid, and water
fluid = Fluid()
fluid.add_component("CO2", 0.999)
fluid.add_component("H2SO4", 10e-6)  # 10 ppm
fluid.add_component("H2O", 10e-6)    # 10 ppm

# Set conditions
fluid.set_temperature(275.15)  # 2°C
fluid.set_pressure(60.0)       # 60 bara

# Perform calculations
fluid.calc_vapour_pressure()
fluid.flash_activity()

# Analyze results
print(f"Gas phase fraction: {fluid.betta}")
print(f"Number of phases: {len(fluid.phases)}")

Contributing

Please see CONTRIBUTING.md for detailed contribution guidelines.

Important: Pre-commit hooks are required for all contributions. Make sure to run make setup-pre-commit after cloning the repository.

Release Process

This project uses automated releases via GitHub Actions. When you merge a pull request:

• Patch release (1.0.0 → 1.0.1): Default for bug fixes
• Minor release (1.0.0 → 1.1.0): Include "feat" or "feature" in PR title
• Major release (1.0.0 → 2.0.0): Include "breaking" or "major" in PR title

See RELEASE_PROCESS.md for detailed information.

License

See LICENSE for license information.