pyretras 0.1.0

Python code to simulate solute transport in porous media coupled with geochemical reactions

PyCORE PyCORE is a Python package for simulating groundwater flow and reactive transport in porous media. It provides a flexible and extensible framework for modeling hydraulic head, solute transport, chemical reactions, ion exchange, and mineral reactions in 1D and 2D domains.

Features Simulation of groundwater flow (confined flow, Darcy velocity, hydraulic head) Reactive transport (solute transport, chemical reactions, ion exchange, mineral reactions) Flexible input: Accepts data as Python dictionaries or DataFrames Customizable chemical solver: Users can inject their own chemical equilibrium solver Output and plotting: Built-in methods for exporting and visualizing results Installation Usage Main Class: Simulation Initialization tran_input: Transport input data (dict) chem_input: Chemistry input data (dict) database_path: Path to the chemical database (str) pecl, cour: Optional lists for Peclet and Courant numbers chemical_equilibrium_callback: Optional user-defined function for chemical equilibrium Key Methods run(): Run the main simulation loop plot_h_x(time, dimension): Plot hydraulic head distribution plot_u_x(time, dimension, components): Plot concentration of selected components write_hxt(file_name, dimension): Write hydraulic head data to file write_totC(file_name, dimension): Write total primary species concentrations to file set_chemical_equilibrium_callback(callback_fn): Set a custom chemical equilibrium solver